diff --git a/doc/Manual.html b/doc/Manual.html
index 608f606624..149dcb1aa6 100644
--- a/doc/Manual.html
+++ b/doc/Manual.html
@@ -253,7 +253,8 @@ it gives quick access to documentation for all LAMMPS commands.</p>
 <li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-qtb-package">4.32. USER-QTB package</a></li>
 <li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-reaxc-package">4.33. USER-REAXC package</a></li>
 <li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-smd-package">4.34. USER-SMD package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-sph-package">4.35. USER-SPH package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-smtbq-package">4.35. USER-SMTBQ package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-sph-package">4.36. USER-SPH package</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a><ul>
diff --git a/doc/Section_packages.html b/doc/Section_packages.html
index 8c4a431bed..7e8f53434d 100644
--- a/doc/Section_packages.html
+++ b/doc/Section_packages.html
@@ -112,7 +112,8 @@
 <li class="toctree-l2"><a class="reference internal" href="#user-qtb-package">4.32. USER-QTB package</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#user-reaxc-package">4.33. USER-REAXC package</a></li>
 <li class="toctree-l2"><a class="reference internal" href="#user-smd-package">4.34. USER-SMD package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#user-sph-package">4.35. USER-SPH package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-smtbq-package">4.35. USER-SMTBQ package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-sph-package">4.36. USER-SPH package</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
@@ -825,7 +826,7 @@ serial.</p>
 </td>
 </tr>
 <tr class="row-even"><td>USER-MGPT</td>
-<td>Fast MGPT multi-ion potentials</td>
+<td>fast MGPT multi-ion potentials</td>
 <td>Tomas Oppelstrup &amp; John Moriarty (LLNL)</td>
 <td><a class="reference internal" href="pair_mgpt.html"><em>pair_style mgpt</em></a></td>
 <td>USER/mgpt</td>
@@ -964,7 +965,21 @@ serial.</p>
 </ul>
 </td>
 </tr>
-<tr class="row-even"><td>USER-SPH</td>
+<tr class="row-even"><td>USER-SMTBQ</td>
+<td>Second Moment Tight Binding - QEq potential</td>
+<td>Salles &amp; Maras &amp; Politano &amp; Tetot (4)</td>
+<td><a class="reference internal" href="pair_smtbq.html"><em>pair_style smtbq</em></a></td>
+<td>USER/smtbq</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>USER-SPH</td>
 <td>smoothed particle hydrodynamics</td>
 <td>Georg Ganzenmuller (EMI)</td>
 <td><a class="reference external" href="PDF/SPH_LAMMPS_userguide.pdf">userguide.pdf</a></td>
@@ -975,7 +990,7 @@ serial.</p>
 </ul>
 </td>
 </tr>
-<tr class="row-odd"><td>USER-TALLY</td>
+<tr class="row-even"><td>USER-TALLY</td>
 <td>Pairwise tallied computes</td>
 <td>Axel Kohlmeyer (Temple U)</td>
 <td><code class="xref doc docutils literal"><span class="pre">compute</span></code></td>
@@ -989,7 +1004,7 @@ serial.</p>
 </ul>
 </td>
 </tr>
-<tr class="row-even"><td>&nbsp;</td>
+<tr class="row-odd"><td>&nbsp;</td>
 <td>&nbsp;</td>
 <td>&nbsp;</td>
 <td>&nbsp;</td>
@@ -1009,6 +1024,8 @@ Jerome Henin (LISM, Marseille, France).</p>
 <p>(3) The DRUDE package was created by Alain Dequidt (U Blaise Pascal
 Clermont-Ferrand) and co-authors Julien Devemy (CNRS) and Agilio Padua
 (U Blaise Pascal).</p>
+<p>(4) The SMTBQ package was created by Nicolas Salles, Emile Maras,
+Olivier Politano, and Robert Tetot (LAAS-CNRS, France).</p>
 <p>If the Library is not listed as lib/package, then it is a third-party
 library not included in the LAMMPS distribution.  See the
 src/package/Makefile.lammps file for info on where to download the
@@ -1462,8 +1479,23 @@ Fraunhofer-Institute for High-Speed Dynamics, Ernst Mach Institute in
 Germany (georg.ganzenmueller at emi.fhg.de).  Contact him directly if
 you have questions.</p>
 </div>
+<hr class="docutils" />
+<div class="section" id="user-smtbq-package">
+<h2>4.35. USER-SMTBQ package<a class="headerlink" href="#user-smtbq-package" title="Permalink to this headline">¶</a></h2>
+<p>This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
+potential for the description of ionocovalent bonds in oxides.</p>
+<p>There are example scripts for using this package in
+examples/USER/smtbq.</p>
+<p>See this doc page to get started:</p>
+<p><a class="reference internal" href="pair_smtbq.html"><em>pair_style smtbq</em></a></p>
+<p>The persons who created the USER-SMTBQ package are Nicolas Salles,
+Emile Maras, Olivier Politano, Robert Tetot, who can be contacted at
+these email addreses: <a class="reference external" href="mailto:lammps&#37;&#52;&#48;u-bourgogne&#46;fr">lammps<span>&#64;</span>u-bourgogne<span>&#46;</span>fr</a>, <a class="reference external" href="mailto:nsalles&#37;&#52;&#48;laas&#46;fr">nsalles<span>&#64;</span>laas<span>&#46;</span>fr</a>.  Contact
+them directly if you have any questions.</p>
+</div>
+<hr class="docutils" />
 <div class="section" id="user-sph-package">
-<h2>4.35. USER-SPH package<a class="headerlink" href="#user-sph-package" title="Permalink to this headline">¶</a></h2>
+<h2>4.36. USER-SPH package<a class="headerlink" href="#user-sph-package" title="Permalink to this headline">¶</a></h2>
 <p>This package implements smoothed particle hydrodynamics (SPH) in
 LAMMPS.  Currently, the package has the following features:</p>
 <ul class="simple">
diff --git a/doc/Section_packages.txt b/doc/Section_packages.txt
index b53ef54c45..251bfa33b3 100644
--- a/doc/Section_packages.txt
+++ b/doc/Section_packages.txt
@@ -207,7 +207,7 @@ USER-FEP, free energy perturbation, Agilio Padua (U Blaise Pascal Clermont-Ferra
 USER-H5MD, dump output via HDF5, Pierre de Buyl (KU Leuven), "dump h5md"_dump_h5md.html, -, -, lib/h5md
 USER-INTEL, Vectorized CPU and Intel(R) coprocessor styles, W. Michael Brown (Intel), "Section accelerate"_accelerate_intel.html, examples/intel, -, -
 USER-LB, Lattice Boltzmann fluid, Colin Denniston (U Western Ontario), "fix lb/fluid"_fix_lb_fluid.html, USER/lb, -, -
-USER-MGPT, Fast MGPT multi-ion potentials, Tomas Oppelstrup & John Moriarty (LLNL), "pair_style mgpt"_pair_mgpt.html, USER/mgpt, -, -
+USER-MGPT, fast MGPT multi-ion potentials, Tomas Oppelstrup & John Moriarty (LLNL), "pair_style mgpt"_pair_mgpt.html, USER/mgpt, -, -
 USER-MISC, single-file contributions, USER-MISC/README, USER-MISC/README, -, -, -
 USER-MOLFILE, "VMD"_VMD molfile plug-ins, Axel Kohlmeyer (Temple U), "dump molfile"_dump_molfile.html, -, -, VMD-MOLFILE
 USER-OMP, OpenMP threaded styles, Axel Kohlmeyer (Temple U), "Section accelerate"_accelerate_omp.html, -, -, -
@@ -217,6 +217,7 @@ USER-QTB, quantum nuclear effects, Yuan Shen (Stanford), "fix qtb"_fix_qtb.html
 USER-QUIP, QUIP/libatoms interface, Albert Bartok-Partay (U Cambridge), "pair_style quip"_pair_quip.html, USER/quip, -, lib/quip
 USER-REAXC, C version of ReaxFF, Metin Aktulga (LBNL), "pair_style reaxc"_pair_reax_c.html, reax, -, -
 USER-SMD, smoothed Mach dynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_PDF/SMD_LAMMPS_userguide.pdf, USER/smd, -, -
+USER-SMTBQ, Second Moment Tight Binding - QEq potential, Salles & Maras & Politano & Tetot (4), "pair_style smtbq"_pair_smtbq.html, USER/smtbq, -, -
 USER-SPH, smoothed particle hydrodynamics, Georg Ganzenmuller (EMI), "userguide.pdf"_PDF/SPH_LAMMPS_userguide.pdf, USER/sph, "sph"_sph, -
 USER-TALLY, Pairwise tallied computes, Axel Kohlmeyer (Temple U), "compute <...>/tally"_compute_tally.html, USER/tally, -, -
 :tb(ea=c)
@@ -241,6 +242,9 @@ Jerome Henin (LISM, Marseille, France).
 Clermont-Ferrand) and co-authors Julien Devemy (CNRS) and Agilio Padua
 (U Blaise Pascal).
 
+(4) The SMTBQ package was created by Nicolas Salles, Emile Maras,
+Olivier Politano, and Robert Tetot (LAAS-CNRS, France).
+
 If the Library is not listed as lib/package, then it is a third-party
 library not included in the LAMMPS distribution.  See the
 src/package/Makefile.lammps file for info on where to download the
@@ -805,6 +809,27 @@ Fraunhofer-Institute for High-Speed Dynamics, Ernst Mach Institute in
 Germany (georg.ganzenmueller at emi.fhg.de).  Contact him directly if
 you have questions.
 
+:line
+
+USER-SMTBQ package :h4
+
+This package implements the Second Moment Tight Binding - QEq (SMTB-Q)
+potential for the description of ionocovalent bonds in oxides.
+
+There are example scripts for using this package in
+examples/USER/smtbq.
+
+See this doc page to get started:
+
+"pair_style smtbq"_pair_smtbq.html
+
+The persons who created the USER-SMTBQ package are Nicolas Salles,
+Emile Maras, Olivier Politano, Robert Tetot, who can be contacted at
+these email addreses: lammps@u-bourgogne.fr, nsalles@laas.fr.  Contact
+them directly if you have any questions.
+
+:line
+
 USER-SPH package :h4
 
 This package implements smoothed particle hydrodynamics (SPH) in
diff --git a/doc/searchindex.js b/doc/searchindex.js
index 64b464ec73..8ed78e9198 100644
--- a/doc/searchindex.js
+++ b/doc/searchindex.js
@@ -1 +1 @@
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187,188,189,190,191,192,194,195,196,200,201,203,204,211,212,213,214,215,217,221,228,239,240,241,242,243,248,249,250,252,257,258,264,269,270,272,275,279,283,291,293,296,304,309,311,312,313,315,316,317,318,319,323,325,327,331,334,335,340,347,353,354,356,357,359,361,362,363,364,365,369,376,378,385,386,387,388,394,395,396,407,408,409,410,411,412,413,417,421,423,424,431,432,442,444,445,446,449,455,457,459,460,461,462,463,465,466,468,470,472,474,477,478,481,485,486,487,488,489,490],afterrun:468,afterward:3,afterword:41,ag1:164,ag2:164,again:[6,11,12,16,17,62,140,145,151,159,188,191,217,232,279,334,347,358,408,409,455,457,458,460,462,467,474,476,486,488],against:[11,12,13,64,218,358,423,424],aggreg:[6,12,65,68,69,79,92,108,115,232,248,291,293,306,455,487],aggress:[232,474],agilio:[9,13],agre:[3,8,185,356,365,396,424],agreement:[5,7],ahd:393,ahead:327,aidan:[0,5,7,9,13,351],aij:13,aim:6,airebo:[],ajaramil:[7,9,13],aka:190,akohlmei:[7,9,13,192,233],aktulga:[7,9,286,424],al2o3:431,al2o3_001:[118,294],al3:164,ala:[239,431],alain:9,alat:[274,410],alb:[421,444,446],albeit:292,albert:9,alchem:[87,159],alcohol:323,alcu:[364,369],alcu_eam:421,alderton:382,alejandr:[252,253],alessandro:13,algebra:413,algorithm:[0,1,6,7,8,9,41,61,191,200,211,214,217,239,241,242,264,276,293,296,315,316,320,323,328,354,355,356,360,363,387,409,413,428,430,455,457,474],alia:[12,16],alias:[1,349],aliceblu:191,align:[6,12,29,41,71,167,185,207,211,234,351,460,463,481],alkali:387,all:[0,1,2,3,5,6,7,8,9,11,12,13,14,15,16,17,18,22,33,37,39,40,41,42,44,50,54,55,57,59,60,61,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,153,158,159,160,161,162,163,164,165,166,167,168,169,171,173,178,184,185,188,189,190,191,192,194,195,196,197,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,220,221,222,223,224,225,226,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,245,247,248,250,252,253,254,255,256,257,258,259,260,261,262,263,264,265,267,268,269,270,271,272,273,274,275,276,278,279,280,281,282,283,284,285,286,288,289,290,291,292,293,294,295,296,297,298,299,300,304,305,307,308,309,310,311,312,315,316,317,318,319,320,321,322,323,325,326,327,328,329,330,331,332,333,334,335,338,343,346,347,348,349,350,351,353,356,357,358,359,360,362,363,364,365,366,368,369,370,372,373,374,375,376,378,379,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,403,407,408,409,410,411,412,413,414,415,416,417,418,420,421,422,423,424,425,426,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,452,453,454,455,457,458,459,460,461,462,463,464,465,467,468,469,470,471,472,473,474,475,477,478,479,481,485,486,487,488,489,490],allen:[29,87,382,390],allentildeslei:87,allign:3,allindex:332,alloc:[3,5,6,8,9,11,12,60,226,322,357,359,363,419,424,460,468],allocat:3,alloi:[],allow:[1,2,3,6,8,9,11,12,13,14,15,16,17,18,22,37,39,40,41,55,57,58,59,61,62,63,77,108,142,144,145,158,163,164,165,167,173,184,185,188,190,191,192,194,195,197,199,200,201,203,204,205,206,207,208,209,211,213,214,215,216,217,218,222,223,226,228,229,230,231,233,236,239,242,243,247,249,252,253,274,278,280,281,282,283,287,293,294,296,297,299,300,304,308,315,316,317,318,320,321,322,323,324,325,331,333,335,343,348,349,351,356,357,358,359,362,363,366,369,370,371,372,373,374,379,385,387,391,392,393,394,399,403,408,409,413,415,421,424,425,428,430,431,440,450,452,455,458,460,462,463,464,465,466,467,470,472,473,474,477,478,486,487],almost:[2,3,12,60,234,283,320,349,360,363,440],alo:379,alon:[6,7,214,289,423,424,458],alond:13,along:[6,8,9,12,29,40,87,118,164,165,187,188,190,214,234,239,240,244,249,251,283,293,296,297,301,305,306,315,319,320,326,329,331,351,354,355,356,358,379,382,391,394,397,399,403,410,423,424,443,460,463,470,471,486],alonso:[411,412],alpha:[6,12,51,195,239,275,283,288,356,364,367,370,379,383,385,386,388,393,398,399,410,416,420,445,447,478,481],alpha_:447,alpha_c:407,alpha_i:[432,447],alpha_ialpha_j:447,alpha_lj:407,alphabet:[2,3,22,37,44,55,63,173,184,194,335,343,357,376,441,460],alphanumer:[3,63,194,282,290,333,357,486],alreadi:[3,7,8,9,12,16,17,18,42,165,166,168,189,199,203,207,208,211,213,217,243,281,283,308,331,357,358,383,392,394,401,409,440,450,453,456,460,461,465,470,486],also:[0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,22,29,36,37,38,39,40,41,42,44,54,55,56,58,59,61,63,66,71,73,75,77,81,87,89,90,93,103,104,105,106,107,112,114,116,117,119,140,141,142,143,144,145,146,147,148,149,151,152,153,154,155,157,158,159,160,161,162,163,165,166,167,168,169,171,173,184,185,186,188,189,190,191,192,194,195,196,197,199,202,203,204,205,206,207,208,209,210,211,212,213,214,215,217,218,223,226,227,228,229,230,232,233,236,237,238,239,249,250,252,253,254,255,256,257,258,263,266,267,2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6],clariti:333,clark:418,class2:[],classic:[0,3,5,6,7,8,9,226,276,283,288,320,344,387],classifi:[9,441,449],claus:458,clean:[6,12,14,15,17,468],cleanli:[459,489],clear:[],clearli:7,clebsch:140,clermont:[9,13],clever:464,click:[2,11,22,37,44,55,165,173,184,190,233,335,343,358,376,441],client:[233,235],climb:[251,358,474],clinic:[7,13],clo:[154,187,487],clock:[12,455,474],clockwis:326,close:[3,6,11,12,13,39,41,67,141,168,188,213,214,215,230,237,239,252,270,293,296,326,329,347,349,352,354,355,358,363,365,369,379,380,410,415,427,429,446,464,470,481,483],closer:[3,41,116,163,187,188,211,215,219,317,358],closest:[213,274,293,323,390,425,440,450],cloud:[431,481],clovertown:18,clsuter:72,clump1:[278,293],clump2:[278,293],clump3:[278,293],clump:293,cluster:[],clutter:[3,9],cmap:460,cmatrix:230,cmax:410,cmd:[11,12,276,471],cmin:410,cmm:[],cn1:204,cn2:204,cna:[],cnn:204,cnr:[9,13],cnt:[394,464],co2:[40,164,296,357],coars:[7,9,29,36,40,54,177,278,293,308,392,426,472],coarser:[349,486],coarsest:140,code:[],coeff:[3,7,8,12,21,22,33,44,50,171,172,173,178,334,335,340,376,394,398,415,428,430,433,460,462],coeffcient:460,coeffici:[],coefficienct:383,coefficient0:385,coefficient1:385,coeffieci:[6,367],coeffincientn:385,coexist:[9,228,387],cohes:[6,388,410],coincid:[122,329,374,408,409,455],colberg:189,cold:[6,150,228,232,359,481],coldest:316,coleman8:9,coleman:[9,118,164,294],colin:9,collabor:[7,8,9,15],collect:[3,6,7,8,9,13,40,42,66,75,83,90,93,98,104,106,114,145,153,160,162,165,188,191,203,216,242,248,278,288,291,293,331,348,357,359,377,397,460,467,473,479,490],collid:[222,308,330],colliex:164,collinear:[3,278],collis:[3,239,308,326,330,384,391,453],colllis:308,colloid:[],colombo:39,colon:[192,331,461],color1:191,color2:191,color:[3,9,41,188,190,191,211,229,283,288],column:[3,6,9,12,13,42,63,65,66,67,68,69,71,75,77,79,81,90,92,93,104,106,108,110,113,114,115,116,117,119,140,141,145,153,160,162,163,164,185,188,191,194,202,203,204,206,207,208,209,242,249,250,283,293,309,310,320,330,389,393,423,424,461,475,477,486],colvar:[],colvarmodul:12,com:[],comamnd:217,comand:[214,462],comannd:363,comb3:[],comb:[],comb_1:285,comb_2:285,combiant:380,combin:[3,6,7,9,11,13,36,40,63,65,69,79,87,92,108,115,144,158,188,190,200,206,233,242,252,276,282,312,321,329,332,334,348,349,351,355,363,377,379,380,387,388,394,406,407,432,442,444,446,449,452,463,468,473,481,486],come:[],comfort:[12,13],comm:[0,3,12,61,73,189,233,235,236,349,358,363,383,415,420,443],comm_modifi:[],comm_modift:61,comm_styl:[],command:[],comment:[2,7,11,12,38,56,171,185,188,237,293,320,357,358,364,385,386,388,398,410,417,424,431,432,442,443,444,445,446,449,457,458,460,481,486],commerci:7,commmand:[3,6,12,59,107,271,454,455,457,474,489],common:[],commonli:[3,6,12,17,25,57,59,105,167,188,190,192,344,392,401,432,444,446,460,463,472],commun:[1,3,6,7,8,10,11,12,14,15,16,18,40,41,58,61,62,71,168,169,190,191,211,212,213,215,216,217,233,235,239,241,242,243,252,275,282,284,285,286,293,308,320,331,346,348,359,360,361,363,384,419,457,458,462,469,470,486,488,490],communc:348,comp:[7,189,235,236,296,349,358,387,415,420,425,439,443,445],compact:[63,194,376,441],compani:[5,7],compar:[1,3,4,6,8,12,17,39,86,110,118,148,163,164,173,184,191,221,284,331,333,348,349,356,358,410,431,455,474,475,481,485],comparison:[],comparison_of_nvidia_graphics_processing_unit:14,compass:[7,21,22,37,43,44,55,172,173,184,334,335,343,375,441],compat:[3,5,7,8,9,11,12,13,17,18,41,71,117,119,176,188,192,196,202,203,204,206,207,208,209,211,275,287,312,315,322,325,328,348,363,395,413,415,443,457,458,486],compens:[6,212,213,291,359,387],compet:319,competit:349,compil:[3,7,8,9,10,12,13,14,15,16,17,18,19,163,188,189,190,192,233,319,349,363,413,460,461,465,486],compl:17,complain:[12,17],complement:410,complementari:[7,379,399],complet:[3,6,9,12,15,41,59,71,191,207,211,216,242,276,279,282,308,319,321,333,347,358,363,388,428,430,448,455,460,465,468,472,474,477,481,486],complex:[6,8,11,12,13,25,40,42,62,140,142,153,165,166,239,304,329,346,358,387,413,443,458,460,463,486],compli:[315,319],complic:[6,7,9,12,13,201,228,458],complier:12,compon:[3,6,8,12,61,63,66,67,73,81,88,89,90,91,93,94,97,104,105,106,107,108,109,110,112,113,117,127,130,131,132,133,136,137,138,140,141,143,144,145,146,147,148,149,150,151,152,153,154,155,157,158,160,161,162,188,190,191,197,198,202,203,204,205,206,207,208,209,210,214,215,217,218,223,226,231,235,236,239,242,244,248,249,251,252,253,256,257,258,269,270,272,273,275,276,277,280,291,293,295,296,297,301,302,305,308,311,312,313,315,322,323,328,329,330,348,351,355,356,357,358,363,383,387,391,408,409,428,430,431,432,460,461,470,478,486,487],componenet:6,composit:[6,201,239,385],compound:[378,387,388,449],compres:[71,114,203],compress:[3,59,71,114,168,188,190,191,203,217,250,256,280,283],compris:[40,329,397,425,448],compton:[118,164],comptu:3,compuat:349,comput:[],computation:[3,6,212,213,320,369],computational:481,compute_arrai:8,compute_fep:[196,407],compute_group_group:228,compute_inn:8,compute_ke_atom:8,compute_loc:8,compute_modifi:[],compute_peratom:8,compute_sa:[118,294],compute_scalar:8,compute_temp:8,compute_ti:196,compute_vector:8,compute_xrd:164,concaten:[2,3,489],concav:329,concentr:385,concept:[6,145,155,203,469],conceptu:[3,6,71,153,215,217,358,379,394,410,465],concern:[6,73,87,189,229],concis:[11,319],conclud:12,concret:8,concurr:[9,16,349,486],conden:[320,444,446],condens:[6,147,320,365,381,385,399,449],condit:[],conducit:6,conduct:[],cone:463,confer:413,confid:[3,474],config:[12,188,457],configfil:216,configur:[1,2,6,12,15,17,38,59,122,167,185,187,188,190,194,215,216,217,218,222,228,235,236,264,276,284,319,346,356,358,365,369,386,410,413,442,444,446,449,455,460,462,463,474],confin:[460,474],conflict:[3,12,40,415,458],conform:[3,6,13,59,214,215,251,292,297,319,342,358,387,472],confus:[3,449],conjuct:383,conjug:[7,8,236,355,387,423,424],conjunct:[6,7,71,86,87,114,148,153,159,165,169,191,195,196,236,239,243,264,279,280,284,285,286,288,293,308,316,323,328,348,349,358,370,372,376,379,383,387,393,399,415,418,426,447,460,463,467,481,490],connect:[3,6,87,150,168,214,233,278,293,296,305,358,380,391,440,446,457,458,464,481],conput:3,consecut:[3,11,12,39,71,165,191,195,196,218,233,234,379,399,403,455,461,463],consequ:[1,6,201,320,398,474],conserv:[3,194,201,214,221,222,229,232,236,238,239,243,248,250,252,264,293,296,311,312,316,323,324,328,358,382,383,391,405,431,469,474],consid:[6,9,70,71,78,87,115,147,150,151,168,188,191,195,196,202,204,207,211,213,214,218,240,253,275,293,315,316,319,320,323,349,376,387,394,424,425,431,440,455,456,458,461,462,463,465,468,470,478,481,486],consider:[6,8,236,237,311,312,313,363,469],consist:[3,6,8,9,11,12,40,42,65,69,79,92,104,108,111,112,115,145,148,150,165,177,187,192,197,198,203,217,218,221,223,226,229,236,237,238,249,252,254,255,256,257,258,259,260,262,263,264,265,267,268,269,270,271,272,280,283,288,290,292,293,311,312,313,314,324,348,349,351,357,358,363,365,369,371,377,379,387,390,394,408,409,410,413,415,425,428,430,431,443,450,458,460,461,463,464,465,472,481,486],consistent_fe_initi:200,consit:293,constant:[],constitu:[3,6,242,293,325,329,377,425],constitut:[428,430],constrain:[3,6,8,143,144,145,146,148,151,152,153,154,155,157,158,194,203,218,228,229,234,242,246,278,279,291,293,296,306,316,323,356,357,387,465,472,481],constraint:[],construct:[6,8,12,14,38,54,56,61,64,67,70,72,73,77,118,140,164,215,252,275,292,329,359,363,382,413,415,440,442,443,463,464,479,486],constructor:8,consult:424,consum:[1,288,419,486],consumpt:346,contact:[],contact_stiff:[427,429],contain:[0,1,2,3,4,6,8,9,11,12,13,17,18,19,38,40,41,56,63,87,91,116,118,140,145,153,163,164,165,167,171,173,184,185,188,190,191,192,194,195,196,200,202,203,204,206,207,208,209,211,216,218,223,230,234,235,236,237,239,250,264,274,275,278,279,281,283,286,290,293,294,298,308,315,319,320,329,330,333,347,349,357,358,361,362,364,365,366,369,378,379,382,385,386,387,394,395,410,413,417,421,422,423,424,432,442,443,444,445,446,447,449,455,456,457,458,460,461,462,463,465,467,469,472,474,477,478,481,486,488,490],content:[12,18,424,476,478],context:[3,6,8,12,17,117,191,212,213,218,278,290,324,355,452,460,467,476,485,486,487],contibut:70,contigu:457,contin:16,continu:[0,2,3,5,6,9,12,13,14,41,71,81,103,104,161,191,194,195,196,201,203,204,205,206,207,208,209,211,214,215,216,217,218,228,229,230,232,233,234,236,237,238,244,249,250,252,254,255,256,257,258,269,270,271,272,277,279,282,283,293,294,297,307,308,310,317,318,320,326,329,333,347,362,363,369,383,384,401,404,423,424,425,428,430,445,455,458,460,462,463,468,474,477,478,486,488],continuum:[6,7,9,200,320,428,430],contour_integr:200,contract:[59,215,217,252,280,293],contradictori:3,contrain:296,contraint:264,contrari:[230,237],contrast:[1,6,42,55,64,147,150,217,331,428,430,452,489],contrib:320,contribut:[3,5,6,7,8,9,12,13,17,63,66,68,70,71,74,75,77,80,84,87,88,89,90,91,93,102,104,106,107,108,109,110,112,114,117,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,196,201,202,203,204,206,207,208,209,215,228,236,239,242,243,247,253,270,271,278,279,287,290,293,294,296,322,348,356,358,366,383,384,385,387,394,408,409,413,415,423,424,431,472,478,481],contributor:12,control:[3,5,6,7,8,9,11,13,16,27,29,41,87,91,122,140,174,188,190,194,200,201,211,215,216,217,232,233,236,237,252,254,255,256,257,258,280,285,293,299,300,311,312,313,320,324,346,348,360,387,390,413,423,424,427,429,442,446,455,457,469,475,476],control_typ:200,controlfil:424,convect:91,conveni:[6,12,29,188,192,209,294,351,432,486],convent:[3,8,9,29,176,183,184,191,292,305,332,385,387,486],converg:[3,6,41,88,188,190,192,197,211,214,215,223,226,256,283,285,288,292,296,354,355,356,358,378,379,399,431,455,467,474],convers:[3,8,140,190,191,201,204,280,348,379,380,381,387,399,403,407,418,458,474,485],convert:[2,3,4,5,6,7,8,12,13,20,21,24,28,32,35,36,59,63,71,91,165,172,188,190,191,209,250,331,334,336,339,342,351,358,364,385,413,444,446,453,458,460,461,462,467,477,481,485,486,488,490],convex:329,convinc:[7,12],cook:9,cooki:7,cool:[7,155,232,291],cooordin:188,cooper:[5,7],coord123:114,coord1:[3,114,203,207,208],coord2:[3,114,203,207,208],coord3:[3,114,203,207,208],coord:[],coordb:431,coordbb:431,coordiat:356,coordin:[1,3,4,6,7,8,11,13,14,15,17,40,41,42,59,61,62,63,66,68,71,74,75,77,81,87,89,90,93,103,104,106,113,114,116,134,140,148,154,160,162,163,165,169,187,188,189,190,191,192,194,197,202,203,206,207,208,211,212,213,214,215,216,217,218,221,223,224,226,228,231,232,233,234,235,236,237,249,251,252,254,255,257,258,270,273,274,275,278,279,280,290,291,293,295,296,297,302,305,306,307,308,310,318,319,320,327,328,330,331,351,356,357,358,363,364,365,368,386,431,455,460,461,463,465,468,470,474,481,486,487],coordn:[114,203],coorind:104,copi:[0,3,4,8,11,12,15,17,40,119,190,320,358,376,423,458],copper:453,coproccesor:16,coprocessor:[1,4,7,9,16,17,363,473],coproprocessor:17,copy_arrai:8,copyright:[7,8,278],coral:191,core:[],core_shel:147,coreshel:[6,9,372,379,381],cornel:[6,171,472],corner123i:113,corner123x:113,corner123z:113,corner1i:113,corner1x:113,corner1z:113,corner2i:113,corner2x:113,corner2z:113,corner3i:113,corner3x:113,corner3z:113,corner:[3,6,40,113,190,329,330,351,448,460],cornflowerblu:191,cornsilk:191,corpor:16,corr:378,correct:[3,6,9,11,12,16,17,59,87,88,102,110,116,147,152,159,190,217,228,230,236,252,253,270,278,280,283,319,325,329,348,358,364,365,366,367,368,369,370,371,372,373,374,375,377,378,379,380,381,382,383,384,385,386,387,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,418,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,448,449,451,452,453,460,475,478,481],correction_max_iter:200,correctli:[3,8,9,11,17,71,81,102,103,143,144,146,148,150,151,152,153,154,157,158,161,188,191,197,218,223,226,237,246,252,253,286,293,296,305,307,326,329,358,359,363,381,409,413,457,458,460,470,485,487],correl:[],correspond:[1,2,6,8,11,12,14,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,40,43,44,45,46,47,48,49,51,53,54,56,70,71,87,96,97,109,112,113,114,115,118,119,127,130,131,132,133,134,136,137,138,140,143,144,152,159,164,171,172,173,174,175,176,177,179,180,182,183,185,188,190,191,195,196,197,203,205,206,207,208,210,213,215,217,224,226,227,231,236,239,240,248,249,250,252,254,255,256,257,258,259,264,267,269,270,272,275,276,280,285,293,295,296,311,313,315,324,325,326,328,329,330,332,334,335,336,337,338,339,342,344,349,353,355,357,358,364,365,367,370,371,372,373,374,375,376,377,378,379,382,383,385,386,387,388,389,390,391,392,393,394,397,399,400,401,402,403,404,405,406,407,408,410,411,413,415,416,417,418,420,421,423,424,425,426,431,432,433,442,443,444,445,446,448,449,451,452,453,455,457,458,460,461,463,473,474,475,477,478,481,486],correspondingli:[408,409,469],cosin:[],cosineshift:27,cosmo:[230,235],cossq:[],cost:[1,6,10,11,12,17,39,41,71,109,118,141,164,190,191,203,207,208,211,212,213,225,252,285,320,348,349,361,379,399,403,413,415,442,457,469],costheta0:[442,444,446,449],costheta:421,costli:[11,88,230,359],couett:4,coul:[],could:[2,3,6,9,11,12,17,33,41,50,59,66,71,75,87,90,93,104,106,109,112,114,145,155,160,162,178,188,190,191,195,196,203,204,207,211,217,226,235,282,283,284,288,291,293,295,308,309,315,319,320,321,325,329,331,333,340,345,347,354,356,359,363,366,389,393,394,423,424,456,457,458,460,462,464,467,468,476,481,486,487],coulomb:[3,5,6,7,8,9,10,12,14,15,18,88,107,108,116,141,166,170,284,286,321,348,349,356,363,370,372,373,374,375,378,379,380,381,382,387,391,392,394,399,403,407,415,418,423,424,426,431,441,446,447,449,452,465,472,478,481,485],coulommb:6,cound:3,count:[1,3,6,8,10,11,12,16,41,63,68,77,91,114,116,117,153,163,169,197,198,201,203,206,207,208,210,211,218,223,225,228,234,252,264,279,296,311,312,329,349,356,357,358,360,363,389,393,415,478,486],counter:[326,455,466,468,474],counteract:228,counterbal:232,counterpart:[188,293,455],counterproduct:18,coupl:[],courant:298,cours:[3,8,126,128,159,188,195,196,229,292,305,319,325,327,328,330,331,349,408,433,457,460,473,481,486,488],courtesi:351,cov:431,coval:[6,29,387,410,431,481],covari:230,cover:[6,71,185,191,200,239,387,397,448],coverag:[71,207],cpc:235,cpp:[1,3,6,8,9,11,12,13,87,188,195,196,226,296],cpu:[1,3,4,9,10,12,14,15,16,17,18,63,71,191,194,205,221,237,321,346,349,363,376,441,455,473,474,477,478,479,486],cpuremain:478,cr2:164,cr3:164,crack:[4,359],crada:[5,7],crai:[5,7,13,18,188],crash:[3,12,359,481],craympi:363,creat:[],create_atom:[],create_bond:[],create_box:[],create_elementset:200,create_faceset:200,create_group:189,create_nodeset:200,createatom:[],creation:[],crimson:191,critchlei:278,criteria:[3,116,166,190,191,212,213,214,247,356,420,448,462,465,486],criterion:[12,41,121,163,165,168,201,211,214,228,264,285,298,326,331,356,358,378,387,391,431,465,474,475],criterioni:474,critic:[6,48,49,250,315,320,356],cross:[3,12,22,71,89,144,173,188,190,202,207,213,217,249,251,270,293,301,305,307,316,323,335,351,358,374,383,384,385,392,393,394,399,401,403,421,426,428,430,444,446,453,460,464,470,488],crossov:1,crossterm:460,crozier:[0,7,13],crucial:283,crystal:[4,6,13,73,274,275,318,351,359,464,478,481],crystallin:[6,275,351,445,481],crystallis:315,crystallogr:[118,164],crystallograph:[351,478],crystallographi:[118,164,351],cs1:164,cs_chunk:6,cs_im:[40,460],cs_re:[40,460],csanyi:[140,422,432],cscl:410,csequ:6,csh:[11,12,376],cshrc:[11,12],csic:[386,442,444,446,449],csinfo:6,csisi:[386,442,444,446,449],csld:[],cst:385,cstherm:6,cstyle:457,csvr:[],ctcm:[364,385],ctemp_cor:221,cterm:297,ctr:9,ctype:11,cu1:164,cu2:164,cu3au:410,cube:[6,41,163,168,211,221,329,351,481],cubic:[],cuda:[],cuda_arch:15,cuda_get:15,cuda_hom:15,cuda_prec:15,cufft:14,cuh:369,cummul:[3,6,209,212,213,214,216,225,230,236,238,308,311,312,313,314,316,323,393,478],cumul:[6,201,203,206,207,208,222,228,236,250,252,256,264,293,294,358],curli:2,current:[0,1,3,5,6,7,8,9,11,12,13,15,16,17,18,40,41,42,59,61,63,71,73,81,87,102,108,116,117,130,141,145,153,155,161,163,166,169,188,189,190,191,192,195,196,200,203,207,208,209,211,212,213,214,215,216,217,218,222,223,226,228,230,233,234,236,242,249,252,253,257,258,264,269,270,272,278,284,285,287,290,291,292,293,296,297,298,299,300,301,302,304,306,307,308,311,312,313,319,320,323,324,325,326,327,328,330,331,333,346,347,348,349,352,353,355,356,357,358,363,369,376,378,382,385,387,388,391,394,395,398,408,409,410,411,412,415,421,423,424,427,428,429,430,433,444,446,447,450,455,456,457,458,460,461,462,463,464,466,467,468,470,472,474,475,477,478,486,487,488,489,490],curv:[6,165,228,275],curvatur:[390,425,453],custom:[],cut0:458,cut1:469,cut2:469,cut:[],cuthi:[274,286],cutinn:[371,408,409],cutlo:[274,286],cutmax:421,cutoff1:[375,382,399,403,407,418,426],cutoff2:[370,372,373,375,381,382,399,403,407,418,426],cutoff:[3,6,10,16,18,39,45,46,54,55,61,70,72,73,77,87,108,115,116,140,163,166,168,213,214,219,274,283,284,286,288,290,293,308,321,325,329,331,346,348,349,356,359,360,361,363,364,365,366,367,368,369,370,371,372,373,374,375,377,379,380,381,382,383,384,385,386,387,388,389,390,392,393,394,395,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,423,424,425,426,431,432,433,434,435,436,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,458,462,465,469,481,486],cutoffa:386,cutoffc:386,cuu3:385,cval:164,cvd:315,cvel:297,cvff:[],cwiggl:[3,249,325,328,330,486],cyan:[2,190,191],cycl:[3,228,250,252,253,256],cyclic:[3,185],cygwin:12,cylind:[3,4,190,234,279,326,329,463],cylindr:[6,234,305,326],cypress:363,cyrot:369,cyrstal:275,d3q15:239,d3q19:239,d_double_doubl:15,d_e:320,d_flag2:282,d_flag:282,d_name:[113,188,282,310,470],d_single_doubl:15,d_single_singl:15,d_sx:282,d_sy:282,d_sz:282,daan:318,dai:12,daili:12,daivi:270,damag:[],dammak:288,damp:[3,6,194,199,236,237,238,243,252,253,256,280,283,288,293,311,312,324,326,327,355,356,358,370,372,374,379,382,387,391,399,407,418,426,441,447,474,481],damp_com:237,damp_drud:237,dampen:[293,481],dampflag:[326,391],dan:17,danger:[3,12,228,331,383,478],dangl:168,daniel:9,darden:[349,382],darkblu:191,darkcyan:191,darken:190,darkgoldenrod:191,darkgrai:191,darkgreen:191,darkkhaki:191,darkmagenta:191,darkolivegreen:191,darkorang:191,darkorchid:191,darkr:191,darksalmon:191,darkseagreen:191,darkslateblu:191,darkslategrai:191,darkturquois:191,darkviolet:191,dasgupta:284,dash:[391,477],dat:[6,91,185,200,456],data2xmovi:[],data:[],data_atom:8,data_atom_hybrid:8,data_bodi:8,data_vel:8,data_vel_hybrid:8,databas:[],datafil:[12,13,294],dataset:294,datatyp:3,date:[0,6,12,13,423,424,486],datom1:115,datom2:115,datom3:115,datom4:115,datum:[3,6,42,65,68,69,79,92,108,115,188,204],davi:325,david:[9,19,348,349,444,446],daw:[385,421],dbg:14,dcd:[3,6,7,188,189,190,191,192,276,461,465],ddim:187,deactiv:407,dealt:235,debug:[6,7,11,12,13,14,17,118,122,164,165,276,281,346,348,363,395,415,450,458,459,462,467,470,477,486],deby:[],decai:[379,453],decid:[3,6,12,16,71,249,282,293,321,475],decipher:351,declar:189,declin:308,decod:190,decompos:[87,432],decomposit:[3,5,7,18,62,200,276],decoupl:[6,481],decreas:[3,188,197,198,205,214,217,223,226,228,236,319,348],decrement:297,deepli:345,deeppink:191,deepskyblu:191,def:[12,13,458],defaul:61,defect:[6,70,163,413],defgrad:2,defin:[2,3,5,6,7,8,11,12,17,20,21,22,23,24,25,26,27,28,29,30,31,32,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,51,53,54,55,56,57,58,59,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,171,172,173,174,175,176,177,179,180,182,183,184,185,186,187,188,189,190,191,194,195,196,197,198,199,200,201,202,203,204,206,207,208,209,210,211,212,213,214,215,217,218,221,222,223,226,227,228,231,234,235,236,237,238,239,247,249,251,252,253,254,255,256,257,258,260,261,262,265,267,268,269,270,271,272,274,275,276,278,279,280,282,284,286,291,293,294,295,296,298,302,306,308,310,311,312,313,314,316,317,318,320,322,323,325,326,327,328,329,330,331,333,334,335,336,337,338,339,342,343,344,346,348,349,351,353,355,356,357,358,359,360,361,362,363,365,366,367,368,370,371,372,373,374,375,376,377,379,380,382,383,384,386,387,389,390,391,392,393,394,395,397,399,400,401,402,403,404,405,406,407,408,409,413,414,415,416,417,418,420,421,423,424,425,426,427,428,429,430,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,457,458,460,461,463,464,465,466,469,470,471,472,474,475,477,478,481,482,483,484,485,486,487],definit:[2,3,6,8,12,13,78,80,116,140,191,203,204,205,206,207,208,209,217,234,256,294,310,322,325,328,330,332,343,346,357,366,369,377,387,397,421,428,430,432,448,458,460,462,469,471,485,486],defint:478,deform:[],deg2theta:164,deg:481,degener:[3,278],degrad:[8,18,275,349,469],degre:[3,6,8,20,21,24,28,29,32,35,36,38,65,79,92,94,96,97,99,101,102,112,143,144,145,146,147,148,149,150,151,152,153,154,155,157,158,164,165,171,172,175,176,183,185,187,190,203,214,221,228,230,231,236,237,242,252,253,256,257,258,269,270,272,276,278,292,293,296,311,312,313,318,334,336,339,342,344,356,382,385,393,470,478,481,487],degress:[145,203],del:474,delai:[3,6,12,359,384,478],deleg:394,delet:[2,3,7,8,12,54,57,60,63,163,168,169,194,203,204,206,207,208,209,212,214,225,228,252,294,311,312,331,333,347,357,359,362,415,460,461,463,471,472,477,482,484,486,487],delete_atom:[],delete_bond:[],delete_el:200,deli:187,delimit:[458,486],deloc:[253,387,431],delr:410,delt_lo:474,delta:[],delta_1:369,delta_3:369,delta_7:369,delta_conf:3,delta_ij:[410,421],delta_mu:3,delta_pi:369,delta_r:421,delta_sigma:369,delx:187,delz:187,demand:288,demo:11,demon:273,demonstr:[283,410],den:279,dendrim:393,denniston:[9,239,241,242,243,275],denomin:[7,170],denot:[118,221,237,275,286,288,379,392,394,424,428,430],dens:[71,214,387],densiti:[3,6,7,9,18,40,41,59,100,116,126,140,151,163,165,195,196,200,203,207,208,211,217,226,239,242,245,246,275,279,280,284,320,325,351,353,357,364,369,385,410,411,412,421,425,431,435,437,438,439,460,469,470,478,485],density_continu:430,density_summ:430,depart:[0,7],departur:[250,283],depend:[1,2,3,6,8,9,11,12,16,17,18,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,39,40,41,43,44,45,46,47,48,49,51,53,54,56,61,63,65,68,69,70,71,79,92,108,109,112,113,114,115,119,140,143,148,152,153,159,165,166,171,172,173,174,175,176,177,179,180,182,183,184,185,187,188,190,191,194,195,196,197,198,201,203,205,206,207,209,210,211,213,215,217,223,224,227,230,231,232,234,236,237,239,241,242,249,252,254,255,256,257,258,259,267,269,270,272,274,285,288,290,293,295,296,302,308,311,312,313,315,317,319,320,322,324,325,328,329,330,331,333,334,335,336,337,338,339,342,344,349,351,356,357,359,360,361,363,364,365,367,368,369,370,371,372,373,374,375,376,377,378,379,380,382,383,385,386,387,388,389,390,391,392,393,394,397,399,400,401,402,403,404,405,406,407,408,410,411,413,414,416,417,418,420,421,423,424,425,426,431,432,433,441,442,443,444,445,446,447,448,449,451,452,453,455,457,460,462,463,466,470,472,474,477,478,480,486,487],dependend:6,depflag:12,dephas:[455,474],depos:218,deposit:[],deprec:[284,423],depth:[51,144,190,320,390,425],dequidt:9,der:[87,107,377,378,407,423,424,452,481],deriv:[6,7,8,9,38,56,63,87,140,159,185,204,215,217,228,236,249,252,254,255,256,257,258,274,280,284,288,317,318,320,325,326,329,355,357,365,369,377,382,387,388,392,401,405,406,410,413,423,424,441,443,452,481],derjagin:452,derlet:274,descend:191,descent:[7,355],descib:[40,284],describ:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,38,39,40,41,42,56,62,63,68,70,71,73,88,110,113,116,118,130,140,141,144,145,149,150,153,156,158,159,163,164,165,167,168,177,182,185,188,189,194,195,196,203,204,205,206,207,208,209,211,214,215,216,217,218,220,221,229,230,233,234,235,236,237,238,239,241,242,243,247,251,252,253,256,263,271,274,276,281,282,283,284,285,286,293,297,305,308,309,310,311,312,313,314,315,316,317,318,323,325,326,328,333,348,349,351,354,355,356,357,358,362,365,366,368,370,371,372,374,375,376,377,378,379,382,385,387,388,390,391,392,394,399,400,401,402,403,404,405,406,407,408,409,410,413,414,420,421,422,423,424,425,426,431,432,433,440,441,442,443,444,445,446,447,449,451,452,453,455,457,458,460,461,463,464,470,473,474,477,486,487,488],descript:[],descriptor:[140,188,395],deserno:349,design:[0,3,6,7,8,9,11,13,14,15,17,118,147,150,164,200,214,220,221,252,253,274,275,294,315,320,366,367,368,371,374,379,381,387,407,408,409,411,412,421,424,443,469],desir:[2,3,6,7,11,12,14,15,16,33,40,50,59,71,88,91,112,117,141,147,165,178,187,203,209,215,217,226,228,229,236,237,238,242,252,270,278,279,280,281,284,288,293,296,308,311,312,313,314,319,326,340,345,348,349,351,354,356,357,358,383,385,393,408,409,442,444,446,456,457,458,460,464,469,474,475,477,478,486,487,488],desk:7,desktop:[4,6,7,10,12,190],despit:481,destabil:369,destre:342,destroi:[11,39,212,213],detail:[1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,22,37,40,41,42,55,63,66,67,68,71,75,78,90,91,93,102,104,106,107,109,111,112,114,117,119,140,141,143,144,145,148,158,159,160,162,165,166,169,170,173,184,188,190,191,194,195,196,200,203,204,205,206,207,209,211,213,214,215,216,217,218,226,228,229,230,231,233,234,236,238,239,243,249,250,251,252,253,254,255,256,257,258,262,264,269,270,271,272,275,278,279,280,282,283,285,286,287,293,296,308,311,312,313,314,315,316,318,319,320,321,322,323,324,331,333,335,343,348,349,352,356,357,359,360,363,364,365,366,368,369,371,373,374,375,376,377,378,379,382,383,387,388,390,391,392,393,394,397,399,400,401,402,403,404,405,406,407,408,409,410,414,415,420,423,424,425,431,432,433,441,448,451,452,458,460,461,462,463,465,466,469,470,472,475,478,479,486,487,490],detect:[2,3,12,61,63,86,227,279,319,358,378,393,398,455,457,460,471,474,486],determ:363,determin:[1,3,6,8,9,12,15,39,40,42,51,57,58,59,61,62,68,71,87,102,107,109,112,118,119,127,141,153,154,163,164,165,187,188,190,191,192,193,197,198,199,202,203,204,205,206,207,208,209,210,211,215,217,218,221,223,228,231,232,234,236,237,242,247,249,250,252,257,258,269,270,272,274,276,280,283,290,291,292,293,294,295,298,300,302,308,311,312,313,315,321,322,325,326,327,328,329,330,331,343,348,349,351,357,359,360,363,365,366,373,378,382,384,385,389,391,394,395,403,410,413,415,424,425,431,440,443,447,452,457,460,461,463,465,467,470,474,476,477,479,485,486,487],detil:108,devan:[9,426],devanathan:446,develop:[0,3,5,6,7,8,9,11,12,14,15,16,17,18,19,42,233,256,278,283,284,287,365,369,387,412,413,431,449,462],devemi:9,deviat:[250,256,274,389],deviator:9,devic:[1,3,12,15,17,233,363],device_typ:363,devin:[285,378],devis:412,dfactor:190,dff:481,dfft_fftw2:12,dfft_fftw3:12,dfft_fftw:12,dfft_none:12,dfft_singl:[3,12,349],dfft_xxx:12,dfftw:12,dfftw_size:12,dft:[9,287,413],dhi:[59,187,217,279],dhug:[250,283],dhugoniot:[250,283],dia:410,diagnost:[],diagon:[3,6,83,140,141,142,215,252,280,293,323,428,430],diagonalstyl:432,diagram:[41,118,164,184,211,276],diallo:393,diam:[190,191,279,357],diamet:[3,6,40,113,165,188,190,191,195,196,236,279,293,308,324,326,357,377,390,391,397,401,425,448,452,460,461,470],diamond:[351,387,410],diamter:[40,279],dick:6,dicsuss:249,dictat:[201,250],did:[3,12,356,383,384,385,391,415,444,446,468],didn:3,die:18,diel:[],dielectr:[],diff:[3,6,12,161,322,348],differ:[1,2,3,4,6,7,8,9,10,11,12,14,15,16,17,18,22,37,38,39,41,42,54,55,56,61,64,68,70,71,87,94,96,97,120,140,143,144,145,146,148,151,152,153,154,155,157,158,159,165,166,168,173,184,185,187,188,190,191,194,196,199,201,203,206,211,212,213,214,215,216,217,221,227,228,229,230,231,232,233,236,237,239,249,252,253,254,255,257,258,260,262,265,267,268,269,272,274,276,278,280,283,284,285,288,291,293,296,297,305,306,308,311,312,313,316,317,318,320,323,324,325,326,329,333,334,343,345,347,348,349,351,352,354,355,357,358,360,361,362,363,364,365,369,373,374,376,377,378,383,385,387,390,391,392,394,397,399,400,402,403,410,411,412,414,415,417,421,423,424,425,426,427,428,430,431,432,433,441,442,443,444,446,448,449,452,454,455,457,458,460,462,463,464,465,468,469,470,472,474,475,477,478,479,481,485,486,487,488],differenti:[1,3,6,29,185,348,379,421,445],difficult:[215,276,363,393,469],difficulti:[296,423],diffract:[],diffus:[],digit:[2,3,191,333,413],dih_table1:185,dih_table2:185,dihedr:[],dihedral_coeff:[],dihedral_cosineshift:27,dihedral_styl:[],dihedralcoeff:3,dihedraltyp:213,dihydrid:387,dij:296,dilat:[],dim1:3,dim2:3,dim:[3,59,71,143,146,147,148,151,152,153,154,155,157,165,187,207,217,234,326,351,410,463,485,486,487],dimdim:486,dimems:275,dimens:[],dimension:[3,39,112,118,140,143,145,146,147,148,151,152,153,154,155,157,164,186,203,207,251,275,320,351,354,358,421,460,470],dimensionless:[105,121,122,124,127,129,131,136,140,320,349,432,452],dimentionless:135,dimer:[6,293,410],dimgrai:191,dimstr:[41,211],dinola:[280,311],dintel_offload_noaffin:16,dipol:[],dipolar:[4,29,40,188,310,481],dir1:471,dir2:471,dir:[1,3,4,8,9,11,12,250,274,283,307,421,423,424,458,471,486],dirac:140,direc:421,direct:[],directli:[3,6,8,9,11,12,87,113,140,142,188,189,190,197,223,230,234,239,275,294,312,324,326,327,328,329,351,355,363,364,365,370,372,373,379,382,385,387,399,403,415,418,426,440,458,470,471,472,478,486],directoi:14,directori:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,60,192,216,235,278,284,287,304,308,317,318,358,362,364,365,369,376,378,379,385,386,388,395,396,407,410,411,412,413,417,421,422,423,424,431,432,442,444,445,446,449,458,460,461,462,471,486],disabl:[3,12,16,320,398,458,473,486],disadvantag:[6,211],disallow:[188,217,252],disappear:462,discard:[2,3,41,71,205,207,211,321,329,457,462,463],discontinu:[9,185,356,405],discourag:410,discov:[13,321],discret:[6,8,40,42,190,191,236,239],discuss:[],disk:[6,84,85,158,186,218,228,279,458],disloc:[70,413],disord:[39,70,413],disp:[],dispar:425,disperion:[382,403],dispers:[3,6,7,9,163,275,348,349,373,382,403,408,415,424,443,449],displac:[],displace_atom:[],displace_box:59,displacemet:463,displai:[11,13,22,37,44,55,173,184,188,190,335,343,376,441],dispters:3,disregard:413,dissip:[6,229,236,275,317,318,371,383,391,408,409,441],dissolut:212,dist:[6,69,91,108,117,188,276,292,384,440,455,487],distanc:[3,6,7,9,12,20,21,29,39,43,45,46,47,48,49,51,53,54,55,56,58,59,61,63,64,66,69,71,72,73,74,75,76,77,81,86,89,90,93,103,104,105,106,108,114,115,116,117,118,120,134,140,154,160,163,165,166,167,168,172,187,188,190,191,199,203,207,208,212,213,214,215,217,218,219,222,228,234,239,249,250,251,252,256,264,274,275,279,283,284,291,292,293,296,297,301,305,306,307,308,315,316,318,319,320,323,325,326,327,328,329,330,334,348,349,351,354,356,358,359,360,363,366,367,368,369,370,371,372,373,374,375,377,379,380,381,382,383,384,385,386,387,389,390,391,392,393,397,398,399,400,401,402,403,404,405,406,407,408,409,410,413,414,415,416,417,418,419,420,421,423,424,425,426,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,455,458,460,463,469,470,474,478,481,485,487],distinct:[6,221,290,348,425],distinguish:[6,86,140,242,387,459],distort:364,distrbut:364,distribut:[],distro:[111,376,420,421],ditto:[8,11,12,14,15,16,17,18,115,213,453,458],div:8,divd:117,diverg:[3,12,39,293,318,462,481,488],divid:[3,6,16,41,91,112,117,126,128,141,162,163,173,184,191,203,204,206,211,217,274,316,323,328,348,356,358,388,424,431,449,469,477,486],divis:[6,239,369,397,407,457,460,478,486],dl_poli:[6,7],dlambda:159,dlammps_async_imd:233,dlammps_bigbig:[12,39],dlammps_ffmpeg:[3,12,190],dlammps_gzip:[3,12,188,190,319,460,461,465],dlammps_jpeg:[3,12,190],dlammps_longlong_to_long:12,dlammps_memalign:[12,16],dlammps_png:[3,12,190],dlammps_smallbig:12,dlammps_smallsmal:12,dlammps_xdr:[12,188],dlen:470,dlmp_intel_offload:[12,16],dlo:[59,187,217,279],dlopen:6,dlvo:[7,377,452],dm_lb:239,dmax:[308,354],dna:7,doc:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,22,37,40,42,55,57,59,63,66,68,75,87,90,93,102,104,105,106,107,109,111,112,114,117,119,141,144,145,158,160,162,165,166,167,173,184,188,189,190,191,192,194,195,196,201,202,203,204,205,206,207,208,209,218,228,236,237,247,252,253,257,258,262,269,270,271,272,279,282,293,305,308,311,312,313,322,326,329,331,333,335,343,347,356,357,358,363,364,365,368,376,378,379,385,386,388,393,394,396,397,410,411,412,415,417,420,421,422,432,441,442,444,446,448,449,458,460,461,462,463,465,468,469,470,477,478,486,487,488,489],docuement:425,dodgerblu:191,doe:[0,1,2,3,5,6,7,8,9,11,12,14,15,16,17,18,29,33,38,39,41,50,54,56,59,62,63,67,70,71,87,88,91,104,110,116,117,118,142,144,145,147,148,153,155,159,164,165,166,167,169,171,173,178,184,185,187,188,189,190,191,194,200,201,203,207,210,211,213,214,215,217,221,223,225,228,229,232,234,236,237,239,242,248,252,253,254,255,257,258,269,270,271,272,280,281,282,286,288,291,293,308,311,313,315,316,320,323,324,325,328,329,330,331,336,337,339,340,342,347,348,349,350,351,357,358,359,364,365,366,367,368,369,371,373,374,375,377,378,379,380,382,383,384,385,386,387,389,390,391,392,394,395,396,397,398,401,402,404,405,406,408,409,410,411,412,413,415,421,422,423,424,425,427,428,429,430,431,432,433,434,435,436,437,438,439,440,442,443,444,445,446,447,448,449,451,452,453,455,456,457,458,460,461,462,463,464,467,468,470,471,472,473,474,477,478,481,486,490],doegenomestolif:7,doesn:[3,7,8,12,165,188,201,207,208,305,357,359,363,365,378,386,396,423,424,442,444,445,446,449,460,462],dof:[3,8,112,144,145,158,203,293,487],dof_per_atom:[145,203],dof_per_chunk:[145,203],doff:[357,460],doi:[6,216],domain:[3,6,7,12,13,18,39,41,42,58,61,62,71,118,154,164,167,187,189,190,191,194,201,211,215,217,218,232,235,239,252,253,276,288,293,320,325,326,348,349,358,363,384,415,455,457,460,464,477],domin:[1,387,474],don:[0,8,11,12,13,116,168,197,223,237,282,329,410,431,458,460],donadio:312,done:[1,3,6,7,8,12,14,15,16,17,18,38,39,41,56,59,62,71,159,162,165,168,185,188,190,191,200,201,203,205,206,207,208,209,211,212,213,214,215,217,218,226,228,233,234,236,237,244,252,257,258,269,270,272,273,275,276,277,282,290,293,294,296,308,311,312,313,315,317,318,331,333,347,348,349,356,358,359,362,363,365,373,385,394,395,396,403,409,410,415,423,440,443,448,455,456,457,458,461,464,465,468,478,479,481,486,487],donor:393,dot:[141,161,197,223,231,251],doti:[369,421],doubl:[1,2,3,6,8,9,11,12,14,15,16,17,39,87,217,226,281,329,333,347,349,362,363,369,388,392,413,423,424,456,460,464,468,473,486,487],dover:200,down:[3,6,7,8,11,39,71,215,228,236,308,324,363,387,415,431,459,479],downhil:[354,355],download:[5,7,8,9,11,12,13,17,233,395,422],downsid:6,downward:290,dozen:[8,12,107,194,423,424],dpack_arrai:12,dpack_memcpi:12,dpack_point:12,dpd:[],dpde:245,dproduct:366,dr_ewald:[118,294],drag:[],dragforc:239,drai:[250,283],drain:[232,324,356],dramat:[59,187,212,213,214,215,217,252,308,311,312,349,363,415,431,457],drautz:369,draw:190,drawback:282,drawn:[188,190,191,229,455],drayleigh:[250,283],dreid:[],drfourth:105,drho:[113,364,385],drift:[6,103,105,229,230,236,237,248,291,308,469,477,4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228,236,252,270,280,292,293,328,383,387,431,444,446,460,463,468,469,478,481],equlibrium:6,equliibr:[284,286],er3:164,eradiu:[40,113,387,460],eras:[295,317],erat:[217,409],erc:379,erfc:[379,399,415],erforc:113,erg:485,erhart:[201,385,444,446],ermscal:366,ernst:9,eror:3,eros:410,erose_form:410,erot:[],errata:[444,446],erratum:325,erron:3,error:[],erta:391,ervel:[113,460],escap:[218,481],especi:[8,11,16,153,165,194,201,211,228,283,288,291,292,363,457],espresso:[9,287],essenti:[8,11,12,27,88,128,146,147,148,151,152,153,154,155,157,174,204,256,275,324,349,365,379,399,446,465,478],essex:29,establish:[87,232],estim:[1,3,6,10,12,38,41,56,91,141,200,211,222,250,308,315,348,349,354,415,424,443,474,478],esu:485,esub:410,eta:[6,239,252,283,284,286,324,386,388,390,421,445,449,485],eta_dot:252,eta_ij:421,eta_ji:388,etag:[40,460],etail:478,etap:252,etap_dot:252,etc:[1,2,3,6,7,8,9,10,11,12,13,15,16,39,40,42,54,61,68,89,90,91,94,109,110,113,115,141,143,145,146,147,148,149,151,152,153,154,155,157,159,165,167,168,169,178,188,190,191,194,195,200,201,202,203,206,207,208,209,212,213,217,218,226,228,229,236,252,279,290,294,320,321,329,333,347,348,356,357,358,359,361,385,386,394,407,409,413,419,423,424,442,444,446,449,455,458,460,461,462,467,469,470,474,476,477,478,479,481,485,486,488,490],ethernet:18,etol:[356,358,455,474],etot0:283,etot:[6,94,96,97,110,141,151,191,221,237,250,283,477,478],eu2:164,eu3:164,euler:[356,358],eulerian:200,euqat:434,europhi:239,ev_tal:8,evalu:[2,3,9,11,12,38,56,71,87,88,91,107,117,140,142,145,155,163,165,188,190,191,195,196,197,198,200,202,203,204,205,206,207,208,209,210,217,223,229,231,232,234,235,236,237,275,281,284,295,298,302,311,312,313,322,325,328,330,331,333,348,349,354,356,363,413,415,421,427,429,431,443,455,456,458,462,463,465,467,468,469,470,474,476,478,486,487],evalut:[333,458],evan:[153,270],evanseck:[6,20,171,374,472],evapor:[],evaul:[8,356],evdwl:[107,423,424,478],even:[3,6,8,12,15,17,18,34,39,41,52,57,59,61,63,70,71,119,166,167,181,185,188,191,194,195,196,201,202,203,206,207,208,209,211,212,213,215,217,218,221,234,237,250,252,253,275,288,290,293,294,304,308,316,320,323,325,329,331,341,348,354,356,358,363,368,387,388,391,394,415,425,449,450,460,461,463,465,466,467,469,470,472,475,477,478,479,481,490],evenli:[3,41,141,185,211,239,397,450,460],event:[],eventu:[3,6,12,15,167,284,474],ever:[54,56,235,308],evera:[377,390,425,441],everi:[0,1,2,3,6,8,9,11,12,15,16,39,41,71,72,91,113,119,128,153,168,188,189,190,191,192,194,195,196,197,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,217,218,222,225,226,228,230,232,233,234,239,240,248,252,253,256,273,274,275,279,280,281,282,283,284,285,286,288,290,291,293,294,296,297,308,310,311,312,313,314,315,316,319,320,321,322,323,331,333,347,349,358,359,360,363,383,384,394,407,423,424,431,437,454,455,456,460,462,464,465,467,468,469,474,475,476,478,486,490],everyth:[8,107],everywher:[116,401],eviri:387,evolut:[230,239,276,455],evolv:[239,276,321],ewald:[2,3,5,6,7,8,12,88,110,118,141,321,348,349,356,370,372,373,379,382,387,399,403,418,426,441,443,462],ewald_disp:382,ewalddisp:3,exact:[22,41,44,71,122,159,168,173,211,214,229,230,236,237,238,279,288,289,308,320,335,348,376,462,467,474,486,488,490],exactli:[3,6,12,14,17,38,41,56,59,71,91,116,144,149,156,165,185,195,196,206,211,217,222,229,236,237,238,253,263,264,271,275,283,308,313,314,327,363,376,383,385,391,394,397,408,415,443,462,463,470,474,486],exager:481,examin:[6,8,9,17,214,275],examp:[458,486],exampl:[],exce:[3,6,16,17,18,41,58,71,167,203,207,208,211,215,217,222,225,252,275,299,300,308,356,363,460,486],exceed:[3,41,59,211,217,252,308,468],excel:387,except:[1,2,5,6,8,9,11,14,20,21,22,23,24,25,26,27,28,29,30,31,32,35,37,38,40,41,43,44,45,46,47,48,49,51,53,54,55,56,59,60,71,89,90,108,109,112,117,141,143,144,145,146,147,148,149,151,152,153,154,155,156,157,158,165,169,171,172,173,174,175,176,177,179,180,182,183,184,185,187,188,191,194,197,203,204,206,210,211,215,217,224,227,228,231,234,236,238,252,253,254,255,256,257,258,259,263,264,267,269,270,271,272,276,285,286,293,295,296,305,308,311,313,314,320,324,328,331,333,334,335,336,337,338,339,342,343,344,348,349,351,353,357,358,359,361,362,363,364,365,367,370,371,372,373,374,375,376,377,378,379,381,382,383,385,386,387,388,389,390,391,392,393,394,397,399,400,401,402,403,404,405,406,407,408,409,411,416,417,418,420,423,424,425,426,433,441,442,443,444,445,446,448,449,451,452,453,455,457,458,460,462,463,465,468,469,470,471,472,474,478,481,485,486,487,489],excess:[205,387],exchang:[2,3,6,8,9,61,62,194,200,201,228,236,285,293,316,320,323,348,363,387,475],exchange:348,excit:[9,387],exclud:[3,6,9,12,16,17,63,71,112,140,145,152,153,169,188,203,207,212,213,240,248,278,291,293,315,326,331,356,357,359,371,391,394,408,409,415,440,472],exclus:[1,3,9,12,16,87,363,378,413,415,469,479],excurs:455,exectubl:12,execut:[1,2,3,4,6,8,11,12,17,60,166,190,233,287,333,347,350,362,456,458,468,471,474,486],exempl:431,exemplari:229,exemplifi:387,exert:[6,234,237,288,327,328,329,349],exhaust:[200,362,486],exhibit:[252,355,387,469],exist:[3,6,7,8,11,12,13,16,37,55,59,68,70,122,165,166,184,189,190,191,194,199,210,213,215,218,228,278,279,281,331,334,336,337,339,343,352,357,363,394,423,450,456,458,460,461,462,471,472,473,486,487,488],exit:[2,3,11,12,41,57,188,211,347,362,458,459,468,477,486],exlanatori:3,exp:[],expand:[],expans:[12,140,188,471,486],expect:[1,3,8,12,13,14,15,16,17,18,19,41,42,71,102,146,157,163,185,211,223,228,230,249,274,280,282,283,288,293,331,349,359,376,410,413,415,455,458,460,462,465,469,474,486],expens:[6,10,71,191,274,278,293,320,331,348,349,359,363,458],experi:[6,13,15,17,210,218,233,242,251,280,292,293,354,358,383,415,469,474],experienc:[6,12,241,242],experiment:[228,348,363,474],expert:12,expertis:7,explain:[1,3,6,8,9,11,12,16,18,41,59,63,65,68,69,71,72,73,76,77,79,86,92,145,153,185,188,190,191,194,203,204,209,211,213,215,217,252,274,282,293,305,331,333,347,348,351,357,358,362,368,385,397,431,433,448,458,461,462,465,467,470,481,486,490],explan:[3,6,59,113,140,188,203,251,274,394,454,457,458,460,469],explanatori:[3,8,117,188,202,203,206,207,208,293,357,457,486],explantori:[3,289],explic:414,explicit:[6,9,11,22,44,77,87,113,116,159,173,195,196,217,299,300,335,353,365,366,369,374,376,385,387,398,408,447,454,457,461,464],explicitli:[3,6,8,12,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,43,45,46,47,48,49,51,53,54,56,71,109,112,143,152,155,163,165,171,172,174,175,176,177,179,180,182,183,185,188,191,197,207,210,217,224,227,229,231,236,252,254,255,256,257,258,259,267,269,270,272,282,283,285,293,295,296,311,313,314,320,324,328,334,336,337,338,339,342,344,357,363,364,365,367,370,371,372,373,374,375,376,377,378,379,380,382,383,384,385,386,388,389,390,391,392,393,394,397,398,399,400,401,402,403,404,405,406,407,408,411,413,415,416,417,418,420,425,426,433,434,435,436,437,438,439,441,442,443,444,445,446,447,448,449,451,452,453,460,462,469,470,472,473,479,481],explictli:[16,473],exploit:[9,15,17,276],explor:[118,164],expon:[3,284,286,385,390,393,407,414,426],exponenti:[87,421,442,449,453,474,486],expos:11,exposit:[200,383,384],express:[6,140,151,165,195,196,215,249,274,284,320,326,333,369,385,387,401,410,431,432,441,486],expressiont:369,extend:[],extens:[3,6,9,17,44,45,46,53,55,63,82,83,84,87,88,91,94,97,98,107,109,117,119,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,194,197,198,201,209,210,216,219,223,226,227,228,230,231,232,234,236,238,250,252,256,264,274,275,291,292,293,295,297,302,305,307,311,312,313,314,315,317,318,320,322,325,329,330,390,410,413,424,425,432,477,478],extent:[1,3,41,45,57,71,163,167,188,199,207,211,234,327,330,348,351,365,427,429,443,457,460,463],exterior:[3,6,329],extern:[],extra:[3,6,8,12,16,17,40,41,46,61,71,102,109,110,112,118,141,143,144,146,148,151,152,153,154,155,157,158,164,165,166,167,171,191,206,211,213,252,281,282,283,293,308,356,357,360,361,382,391,394,397,410,415,457,458,460,463,472,481,486],extract:[3,6,11,13,36,63,87,107,115,117,119,195,196,286,358,379,388,410,432,458,465,477],extract_atom:11,extract_comput:[11,458],extract_fix:11,extract_glob:11,extract_vari:11,extramak:[12,15],extrapol:1,extrem:[1,3,6,17,58,190,205,215,217,252,318,387,445,481],extrema:407,extrins:200,f77:[5,7,12],f90:[5,7,12],f_1:6,f_5:[161,322],f_a:[444,445,446],f_ave:117,f_c:445,f_f:446,f_fix_id:283,f_harm:318,f_i:421,f_id:[6,71,117,119,188,194,202,203,204,205,206,207,208,209,247,310,322,478,486],f_ij:421,f_indent:209,f_int:317,f_jj:91,f_k:421,f_langevin:320,f_max:[283,288],f_msst:250,f_r:[237,444,445,446],f_sigma:369,f_solid:318,f_ss:6,f_temp:237,face:[3,6,57,59,71,153,163,167,199,207,208,325,327,328,329,330,351,390,410,425,460,463],face_threshold:163,facet:163,facil:[0,12],facilit:[6,13],fact:[6,8,16,230,308,318,391,431,472],factor:[1,3,6,12,18,24,28,32,35,36,39,41,46,47,57,58,59,87,91,102,108,115,116,118,140,159,164,167,171,182,188,190,191,195,196,204,211,215,217,218,228,233,236,238,239,250,252,253,256,276,280,292,296,298,300,308,312,316,323,324,325,329,339,349,351,357,363,365,366,369,370,372,374,379,380,381,383,387,391,394,398,399,410,413,415,417,418,424,426,433,442,447,457,460,463,464,469,472,474,475,478,481,485,486],factori:[3,458],factoriz:348,fail:[3,11,12,59,169,215,218,348,356,358,381,424,458],failur:[121,428,459,486],fairli:[11,415,469,474],faken:73,falcon:233,fall:[3,6,191,206,279,458,486],fals:[86,331,333,431,486],fame:8,famili:[449,457],familiar:[0,11],fan:421,far:[3,6,12,17,57,59,61,86,188,191,192,211,212,213,215,218,252,274,292,293,308,325,336,339,354,358,359,448,458,460,465,478],farago:236,farrel:[444,446],farther:188,fashion:[6,8,41,71,165,191,194,195,196,201,207,211,213,218,228,230,234,249,250,252,254,255,256,257,258,266,269,270,271,272,282,283,285,293,297,301,307,310,318,320,324,325,326,328,330,358,394,408,463,472,486,489],fasolino:396,fast:[6,7,9,12,13,17,39,188,261,283,321,348,349,371,408,409,413,441,443,462,467,469,478,487,490],faster:[1,6,9,10,11,12,14,15,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,41,43,45,46,47,48,49,51,53,54,56,61,63,105,109,112,143,152,171,172,174,175,176,177,179,180,182,183,185,188,191,194,197,210,211,217,224,227,231,235,236,252,254,255,256,257,258,259,267,269,270,272,280,284,285,293,295,296,308,311,313,315,317,320,324,328,334,336,337,338,339,342,344,348,349,360,361,363,364,365,367,369,370,371,372,373,374,375,376,377,378,379,382,383,385,386,388,389,390,391,392,393,394,397,399,400,401,402,403,404,405,406,407,408,411,416,417,418,420,425,426,433,441,442,443,444,445,446,448,449,451,452,453,455,469,473,481],fastest:[1,6,14,17,153,207,320,321,363,457],fatal:[3,477],fault:[70,424],faulti:12,fava:390,favor:214,favorit:7,fbmc:315,fcc:[],fcm:[266,486],fdirect:221,fdotr:395,fdti:87,fe2:164,fe3:164,fe_md_boundari:200,featu:8,featur:[],fecr:385,feedback:[7,233],feel:[7,233,234,242,274,329,331,358,415],felling:412,felt:329,femtosecond:485,fene:[],fennel:[379,399],fep:[],ferguson:[6,171,472],fermi:[1,12,15,151,363,446],fermion:[9,387],ferrand:[9,13],few:[1,3,4,5,6,7,9,10,11,12,13,14,18,39,192,202,203,204,206,207,208,209,237,252,279,282,284,296,322,348,356,357,358,365,431,457,460,465,469,471,479,486,488],fewer:[1,3,11,15,16,61,242,469],fewest:3,fextern:226,feynman:276,fff:458,ffield:[378,388,423,424,431],ffmpeg:[3,12,190],ffplai:190,fft:[1,3,7,12,14,15,88,109,110,141,275,348,349,469],fft_inc:[12,349],fft_lib:12,fft_path:12,fftbench:[348,479],fftw2:12,fftw3:12,fftw:[11,12],fhg:[7,9],ficiti:440,fictiti:[6,197,198,223,226,230,276,292,379,399,403,440],field1:[461,465],field2:461,field:[],fifth:[305,417],figur:[1,3,8,11,12,283,457,458],fij:382,file0:274,file1:[11,13,274,319,333,357,465,467,471],file2:[11,13,319,333,357,465,467,471],file:[],file_from:189,filen:357,filenam:[3,12,13,38,41,56,185,188,190,191,192,200,203,204,205,206,207,208,209,211,216,274,278,281,284,285,286,289,290,293,294,319,320,345,346,347,357,358,364,365,369,379,385,386,388,396,410,411,412,417,421,422,423,424,431,432,442,443,444,445,446,449,456,457,458,461,462,467,471,478,486,488,489,490],filennam:467,filep:[3,188,191,462,467,490],filepo:290,fill:[7,9,165,190,279,320,351,359,369,413,424,463],filter:[191,200],final_integr:8,final_integrate_respa:8,finchham:[6,147,381],find:[0,3,4,6,7,8,11,12,13,14,16,38,39,56,61,71,73,87,117,168,185,192,201,214,215,225,228,251,274,280,288,292,354,356,358,359,379,394,399,403,410,431,441,443,481,486],find_custom:8,fine:[16,17,169,197,223,318,359,363,486],finer:[140,165,486],finest:348,finger:[165,187,249,463],finish:[6,11,41,211,333,345,347,348,360,362,363,448,465,486,487],finit:[],finni:[7,385,441],finvers:221,fiorin:[9,216],fire:[354,355,356,358,474],firebrick:191,first:[0,1,2,3,5,6,8,9,11,12,14,15,16,17,21,38,39,41,42,45,46,54,56,57,59,61,62,71,81,88,91,103,104,105,112,116,117,127,130,133,134,138,141,150,153,159,161,163,164,166,167,168,172,185,188,189,190,191,192,194,195,203,204,206,207,208,209,211,214,217,228,229,234,239,249,250,251,252,274,276,281,282,283,285,290,293,296,297,305,306,308,309,310,317,318,319,320,322,326,331,333,334,340,351,356,357,358,359,362,363,364,365,368,369,370,372,374,376,378,379,385,387,388,391,392,394,395,396,398,399,403,408,409,410,412,413,415,417,421,423,424,431,432,440,442,443,444,445,446,449,453,455,456,457,458,460,461,462,465,467,469,472,473,474,477,478,481,486,487,488,490],fischer:[6,9,19,20,171,374,472],fit:[3,6,9,12,38,56,185,292,308,365,369,396,410,415,436,443,445,468,486],five:[73,151,283,357,369,411,460,474],fix:[],fix_adapt:[159,196,407],fix_atom_swap:[],fix_bal:62,fix_deposit:[3,201,279],fix_evapor:201,fix_flux:200,fix_gcmc:[201,357],fix_gl:230,fix_gld:230,fix_grav:279,fix_id:[3,215,250,252,254,255,256,257,258,280,283],fix_modifi:[],fix_mov:[187,326],fix_nh:8,fix_npt:230,fix_nvt:[201,228],fix_poem:[3,6],fix_pour:[3,218],fix_qbmsst:9,fix_qeq:[3,378],fix_rattl:296,fix_reax_bond:423,fix_rigid:[242,368],fix_saed_vtk:294,fix_setforc:8,fix_shak:296,fix_srd:3,fix_styl:256,fix_temp_rescal:314,fixedpoint:[215,252],fixextern:226,fixid:200,fji:382,flag1:[220,361],flag2:[220,361],flag:[3,8,11,12,14,15,16,17,40,66,74,75,81,86,89,90,93,103,104,106,118,160,164,168,188,190,191,192,209,214,216,220,233,236,240,242,248,249,275,282,293,305,307,308,315,319,328,331,346,349,357,361,362,363,365,393,398,410,413,440,455,457,458,460,461,462,464,465,466,470,486],flag_buck:373,flag_coul:[373,382,403],flag_lj:[382,403],flagfld:[371,408,409],flaghi:[3,371,408,409],flaglog:[371,408,409],flagn:220,flagvf:[371,408,409],flat:[6,320,325,326,330],flavor:[2,7,12],fld:[9,325,371,408,409],flen:366,flex_press:366,flexibl:[3,6,8,166,190,203,207,216,230,253,316,323,387,445,478],flip:[3,6,217,252,327,328],floor:486,flop:12,floralwhit:191,flow:[],fluctuat:[6,64,87,215,228,229,236,239,252,256,274,275,318,320,342],fluid:[],fluid_veloc:243,flush:[3,191,477],flux:[],flv:190,fly:[7,9,12,41,190,194,200,205,218,221,293,296,321,369,413,478,481],fmackai:9,fmag:219,fmass:276,fmax:[356,478],fmomentum:221,fmsec:[2,191,236,237,249,252,280,293,311,312,469,480,485,487],fname:347,fno:[12,16],fnorm:[356,478],fnpt:221,fnvt:221,foce:394,fock:366,focu:296,fogarti:[9,286,424],foil:[140,274,432],fold:[306,469],folk:7,follow:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,20,23,24,25,26,27,28,29,30,31,32,35,36,38,41,42,43,45,46,47,48,49,51,53,54,56,59,63,64,70,71,73,91,96,97,113,116,117,119,140,141,144,145,151,153,158,161,163,165,166,171,174,175,176,177,179,180,182,183,185,188,189,190,191,194,200,201,202,203,204,205,206,207,208,209,211,216,217,218,221,222,226,228,229,230,233,235,236,237,239,242,250,252,256,257,258,269,270,272,275,276,278,281,282,283,284,286,288,290,292,293,294,296,310,311,312,313,316,317,318,319,320,322,323,331,332,336,337,338,339,342,344,346,351,353,356,357,358,363,364,365,366,367,368,369,370,371,372,373,374,375,377,378,379,380,381,382,383,384,385,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,414,415,416,417,418,420,421,422,423,424,425,426,428,430,431,432,433,434,435,436,437,438,439,440,442,443,444,445,446,447,448,449,451,452,453,455,457,458,460,461,462,463,465,467,468,469,472,474,475,476,481,486,487,489],foo:[4,8,11,12,188,190,226,458,471,486],foot:6,footprint:[12,363],fopenmp:[12,16,18],forc:[],force_uvm:17,forceatom:242,forcefield:[292,393],forcegroup:239,forcezero:354,ford:382,forestgreen:191,forev:71,forget:[237,481],forgiv:252,fork:[12,188],form:[2,3,6,8,12,19,22,44,54,63,66,74,75,77,81,87,89,90,93,103,104,106,116,140,141,159,160,169,173,191,194,195,196,213,229,230,236,238,242,249,270,275,286,288,292,293,320,325,329,334,335,342,353,355,357,358,365,366,369,376,385,387,389,393,394,398,410,412,413,417,418,421,423,424,425,431,432,433,441,443,444,445,446,452,454,457,458,460,465,470,477,481,486],formal:[6,78,80,91,229,230,236,252,276,308,316,431],format:[2,3,6,7,8,9,12,13,22,38,41,44,56,68,77,173,185,188,189,190,191,192,203,206,207,208,209,211,213,275,278,282,284,286,289,293,294,304,319,320,331,332,335,353,357,358,364,365,369,376,385,388,398,410,412,422,423,424,426,432,443,449,450,457,458,460,461,462,465,476,477,478,486,488],former:[6,12,16,39,41,191,211,320,324,369,371,466,472,486],formerli:[7,13],formul:[1,40,64,141,197,223,236,252,270,284,286,292,296,319,348,365,369,385,387,390,410,420],formula:[2,3,6,7,13,21,22,37,44,54,55,70,73,87,89,90,91,94,96,97,106,112,118,141,143,144,145,146,147,148,149,151,152,153,154,155,156,157,158,164,165,170,172,173,184,188,195,196,197,198,203,204,205,206,209,210,217,223,231,232,234,236,237,249,274,275,281,290,295,302,306,308,311,312,313,322,325,328,330,331,333,334,335,337,343,351,357,365,366,368,369,374,375,376,377,382,383,385,386,390,391,392,393,395,398,399,401,402,403,405,406,408,409,410,414,415,416,425,426,433,441,442,444,445,446,449,451,452,456,460,463,470,477,478,485,486,487],forth:[1,6,11,12,13,14,15,362,458,463,467],fortran:[3,6,9,11,12,13,226,385,394,410,423,424],fortun:8,forward:[3,8,87,347,358,363],foster:[369,420,421],foul:168,found:[3,6,9,12,73,159,188,214,216,228,233,239,275,315,321,333,347,359,376,379,382,455,461,462,477],four:[6,11,54,81,103,104,140,161,250,320,342,357,358,413,455],fourier:[],fourth:[6,105,292,305,315,374,417,431],fox:[6,118,171,439,472],fphi:[38,56,443],fpic:12,fplo:[38,56,443],fprime:443,fqdn:235,fqq:382,frac:[221,237,447,481],fraction:[1,3,6,8,12,16,39,41,80,109,141,168,187,190,191,201,212,213,214,215,250,279,283,290,291,308,313,314,351,358,363,369,371,391,408,409,465,470],fragment:[42,233,290],frame:[83,140,191,200,250,283,327,390],framer:[190,191],framework:[5,230,364,432],franc:9,fraunhof:9,free:[5,6,7,9,13,29,60,63,70,87,159,196,274,308,317,318,319,320,355,358,366,387,407,413,421,452,457],freedom:[3,6,8,94,96,97,99,101,102,112,143,144,145,146,147,148,149,150,151,152,153,154,155,157,158,203,214,221,228,230,236,237,242,252,253,256,257,258,269,270,272,276,278,293,296,311,312,313,318,356,382,478,481,487],freeli:[0,6,7,12,144,158,163,190],freez:[],frenkel:[228,318],freq:199,frequenc:[3,6,16,39,191,205,264,275,276,283,288,346,383,387,424,431,455,469,474,486,489],frequent:[3,64,67,70,72,73,77,88,140,191,212,213,225,316,323,415,467],fri:[250,283],friction:[4,5,6,10,42,194,230,236,283,288,293,320,324,326,391,470],friedrich:298,from:[],front:[250,283,327],frontend:[190,287],frozen:[6,112,169,227,229,237,359,389],fs2:[6,91],fscale:233,fstr:486,fstring:458,ftol:[356,358,455,474],fuchsia:191,fuction:379,fudg:296,fugac:228,fugacity_coeff:228,fulfil:6,full:[1,2,6,9,12,17,38,39,40,91,190,204,205,216,239,274,348,349,363,369,385,387,388,390,447,460,462,467,468,472,474,479,481,489],full_energi:[3,228],fuller:356,fulli:[3,6,9,78,230,235,274,356,358,379,421,422,488],fulton:385,fumi:370,func:[458,486],funcfl:385,functino:[],functionaliri:216,fund:[0,7],fundament:[308,485],funnel_flow:304,funrol:413,further:[3,6,8,12,13,61,63,71,86,105,107,116,190,191,194,203,206,207,208,209,212,218,222,239,243,276,284,294,298,308,320,322,331,349,354,356,357,358,359,364,368,378,413,431,455,474,475,486],furthermor:[27,174,387],furthest:61,futher:3,futur:[],g_ewald:3,g_ewald_6:3,g_ewald_disp:3,g_jik:421,g_p:320,ga3:164,gaa:36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Documentation","5. Accelerating LAMMPS performance","3. Commands","12. Errors","7. Example problems","13. Future and history","6. How-to discussions","1. Introduction","10. Modifying &amp; extending LAMMPS","4. Packages","8. Performance &amp; scalability","11. Python interface to LAMMPS","2. Getting Started","9. Additional tools","5.USER-CUDA package","5.GPU package","5.USER-INTEL package","5.KOKKOS package","5.USER-OMP package","5.OPT package","angle_style charmm command","angle_style class2 command","angle_coeff command","angle_style cosine command","angle_style cosine/delta command","angle_style cosine/periodic command","angle_style cosine/shift command","angle_style cosine/shift/exp command","angle_style cosine/squared command","angle_style dipole command","angle_style fourier command","angle_style fourier/simple command","angle_style harmonic command","angle_style hybrid command","angle_style none command","angle_style quartic command","angle_style sdk command","angle_style command","angle_style table command","atom_modify command","atom_style command","balance command","Body particles","bond_style class2 command","bond_coeff command","bond_style fene command","bond_style fene/expand command","bond_style harmonic command","bond_style harmonic/shift command","bond_style harmonic/shift/cut command","bond_style hybrid command","bond_style morse command","bond_style none command","bond_style nonlinear command","bond_style quartic command","bond_style command","bond_style table command","boundary command","box command","change_box command","clear command","comm_modify command","comm_style command","compute command","compute ackland/atom command","compute angle/local command","compute angmom/chunk command","compute basal/atom command","compute body/local command","compute bond/local command","compute centro/atom command","compute chunk/atom command","compute cluster/atom command","compute cna/atom command","compute com command","compute com/chunk command","compute contact/atom command","compute coord/atom command","compute damage/atom command","compute dihedral/local command","compute dilatation/atom command","compute displace/atom command","compute erotate/asphere command","compute erotate/rigid command","compute erotate/sphere command","compute erotate/sphere/atom command","compute event/displace command","compute fep command","compute group/group command","compute gyration command","compute gyration/chunk command","compute heat/flux command","compute improper/local command","compute inertia/chunk command","compute ke command","compute ke/atom command","compute ke/atom/eff command","compute ke/eff command","compute ke/rigid command","compute meso_e/atom command","compute meso_rho/atom command","compute meso_t/atom command","compute_modify command","compute msd command","compute msd/chunk command","compute msd/nongauss command","compute omega/chunk command","compute pair command","compute pair/local command","compute pe command","compute pe/atom command","compute plasticity/atom command","compute pressure command","compute property/atom command","compute property/chunk command","compute property/local command","compute rdf command","compute reduce command","compute saed command","compute slice command","compute smd/contact_radius command","compute smd/damage command","compute smd/hourglass_error command","compute smd/internal_energy command","compute smd/plastic_strain command","compute smd/plastic_strain_rate command","compute smd/rho command","compute smd/tlsph_defgrad command","compute smd/tlsph_dt command","compute smd/tlsph_num_neighs command","compute smd/tlsph_shape command","compute smd/tlsph_strain command","compute smd/tlsph_strain_rate command","compute smd/tlsph_stress command","compute smd/triangle_mesh_vertices","compute smd/ulsph_num_neighs command","compute smd/ulsph_strain command","compute smd/ulsph_strain_rate command","compute smd/ulsph_stress command","compute smd/vol command","compute sna/atom command","compute stress/atom command","compute force/tally command","compute temp command","compute temp/asphere command","compute temp/chunk command","compute temp/com command","compute temp/cs command","compute temp/deform command","compute temp/deform/eff command","compute temp/drude command","compute temp/eff command","compute temp/partial command","compute temp/profile command","compute temp/ramp command","compute temp/region command","compute temp/region/eff command","compute temp/rotate command","compute temp/sphere command","compute ti command","compute torque/chunk command","compute vacf command","compute vcm/chunk command","compute voronoi/atom command","compute xrd command","create_atoms command","create_bonds command","create_box command","delete_atoms command","delete_bonds command","dielectric command","dihedral_style charmm command","dihedral_style class2 command","dihedral_coeff command","dihedral_style cosine/shift/exp command","dihedral_style fourier command","dihedral_style harmonic command","dihedral_style helix command","dihedral_style hybrid command","dihedral_style multi/harmonic command","dihedral_style nharmonic command","dihedral_style none command","dihedral_style opls command","dihedral_style quadratic command","dihedral_style command","dihedral_style table command","dimension command","displace_atoms command","dump command","dump h5md command","dump image command","dump_modify command","dump molfile command","echo command","fix command","fix adapt command","fix adapt/fep command","fix addforce command","fix addtorque command","fix append/atoms command","fix atc command","fix atom/swap command","fix ave/atom command","fix ave/chunk command","fix ave/correlate command","fix ave/correlate/long command","fix ave/histo command","fix ave/spatial command","fix ave/spatial/sphere command","fix ave/time command","fix aveforce command","fix balance command","fix bond/break command","fix bond/create command","fix bond/swap command","fix box/relax command","fix colvars command","fix deform command","fix deposit command","fix drag command","fix drude command","fix drude/transform/direct command","fix dt/reset command","fix efield command","fix enforce2d command","fix evaporate command","fix external command","fix freeze command","fix gcmc command","fix gld command","fix gle command","fix gravity command","fix heat command","fix imd command","fix indent command","fix ipi command","fix langevin command","fix langevin/drude command","fix langevin/eff command","fix lb/fluid command","fix lb/momentum command","fix lb/pc command","fix lb/rigid/pc/sphere command","fix lb/viscous command","fix lineforce command","fix meso command","fix meso/stationary command","fix_modify command","fix momentum command","fix move command","fix msst command","fix neb command","fix nvt command","fix nvt/eff command","fix nph/asphere command","fix nph/sphere command","fix nphug command","fix npt/asphere command","fix npt/sphere command","fix nve command","fix nve/asphere command","fix nve/asphere/noforce command","fix nve/body command","fix nve/eff command","fix nve/limit command","fix nve/line command","fix nve/noforce command","fix nve/sphere command","fix nve/tri command","fix nvt/asphere command","fix nvt/sllod command","fix nvt/sllod/eff command","fix nvt/sphere command","fix oneway command","fix orient/fcc command","fix phonon command","fix pimd command","fix planeforce command","fix poems","fix pour command","fix press/berendsen command","fix print command","fix property/atom command","fix qbmsst command","fix qeq/point command","fix qeq/comb command","fix qeq/reax command","fix qmmm command","fix qtb command","fix reax/bonds command","fix reax/c/species command","fix recenter command","fix restrain command","fix rigid command","fix saed/vtk command","fix setforce command","fix shake command","fix smd command","fix smd/adjust_dt command","fix smd/integrate_tlsph command","fix smd/integrate_ulsph command","fix smd/move_tri_surf command","fix smd/setvel command","&lt;no title&gt;","fix smd/wall_surface command","fix spring command","fix spring/rg command","fix spring/self command","fix srd command","fix store/force command","fix store/state command","fix temp/berendsen command","fix temp/csvr command","fix temp/rescale command","fix temp/rescale/eff command","fix tfmc command","fix thermal/conductivity command","fix ti/rs command","fix ti/spring command","fix tmd command","fix ttm command","fix tune/kspace command","fix vector command","fix viscosity command","fix viscous command","fix wall/lj93 command","fix wall/gran command","fix wall/piston command","fix wall/reflect command","fix wall/region command","fix wall/srd command","group command","group2ndx command","if command","improper_style class2 command","improper_coeff command","improper_style cossq command","improper_style cvff command","improper_style fourier command","improper_style harmonic command","improper_style hybrid command","improper_style none command","improper_style ring command","improper_style command","improper_style umbrella command","include command","info command","jump command","kspace_modify command","kspace_style command","label command","lattice command","log command","mass command","min_modify command","min_style command","minimize command","molecule command","neb command","neigh_modify command","neighbor command","newton command","next command","package command","pair_style adp command","pair_style airebo command","pair_style awpmd/cut command","pair_style beck command","pair_style body command","pair_style bop command","pair_style born command","pair_style brownian command","pair_style buck command","pair_style buck/long/coul/long command","pair_style lj/charmm/coul/charmm command","pair_style lj/class2 command","pair_coeff command","pair_style colloid command","pair_style comb command","pair_style coul/cut command","pair_style coul/diel command","pair_style born/coul/long/cs command","pair_style lj/cut/dipole/cut command","pair_style dpd command","pair_style dsmc command","pair_style eam command","pair_style edip command","pair_style eff/cut command","pair_style eim command","pair_style gauss command","pair_style gayberne command","pair_style gran/hooke command","pair_style lj/gromacs command","pair_style hbond/dreiding/lj command","pair_style hybrid command","pair_style kim command","pair_style lcbop command","pair_style line/lj command","pair_style list command","pair_style lj/cut command","pair_style lj96/cut command","pair_style lj/cubic command","pair_style lj/expand command","pair_style lj/long/coul/long command","pair_style lj/sf command","pair_style lj/smooth command","pair_style lj/smooth/linear command","pair_style lj/cut/soft command","pair_style lubricate command","pair_style lubricateU command","pair_style meam command","pair_style meam/spline","pair_style meam/sw/spline","pair_style mgpt command","pair_style mie/cut command","pair_modify command","pair_style morse command","pair_style nb3b/harmonic command","pair_style nm/cut command","pair_style none command","pair_style peri/pmb command","pair_style polymorphic command","pair_style quip command","pair_style reax command","pair_style reax/c command","pair_style resquared command","pair_style lj/sdk command","pair_style smd/hertz command","pair_style smd/tlsph command","pair_style smd/tri_surface command","pair_style smd/ulsph command","pair_style smtbq command","pair_style snap command","pair_style soft command","pair_style sph/heatconduction command","pair_style sph/idealgas command","pair_style sph/lj command","pair_style sph/rhosum command","pair_style sph/taitwater command","pair_style sph/taitwater/morris command","pair_style srp command","pair_style command","pair_style sw command","pair_style table command","pair_style tersoff command","pair_style tersoff/mod command","pair_style tersoff/zbl command","pair_style thole command","pair_style tri/lj command","pair_style vashishta command","pair_write command","pair_style yukawa command","pair_style yukawa/colloid command","pair_style zbl command","partition command","prd command","print command","processors command","python command","quit command","read_data command","read_dump command","read_restart command","region command","replicate command","rerun command","reset_timestep command","restart command","run command","run_style command","set command","shell command","special_bonds command","suffix command","tad command","temper command","thermo command","thermo_modify command","thermo_style command","timer command","timestep command","&lt;no title&gt;","uncompute command","undump command","unfix command","units command","variable command","velocity command","write_data command","write_dump command","write_restart command"],titleterms:{"break":212,"default":[37,39,40,55,57,58,59,61,62,71,87,88,102,103,105,107,118,122,123,140,145,153,154,158,164,165,168,170,184,186,187,188,190,191,192,193,195,196,197,199,200,201,203,207,208,209,212,213,215,216,217,218,222,225,228,229,234,236,237,238,239,240,242,247,250,252,253,256,270,271,275,276,279,280,281,282,283,285,288,290,291,293,294,308,310,315,316,317,318,321,323,325,327,331,343,346,348,349,351,352,354,355,357,359,360,361,363,366,369,371,387,408,409,413,415,423,424,440,441,455,456,457,460,461,463,465,467,468,469,472,474,476,477,478,479,480,485,487,488,489],"function":486,"long":[205,370,372,373,374,375,379,381,382,399,403,407,418,426],"new":8,"static":12,acceler:1,ackland:64,acknowledg:7,adapt:[195,196],addforc:197,addit:[12,13],addtorqu:198,adiabat:6,adjust_dt:298,adp:364,airebo:365,alloi:385,amber2lmp:13,amber:6,angl:[8,65],angle_coeff:22,angle_styl:[2,20,21,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38],angmom:66,append:199,arrai:6,aspher:[6,82,144,254,257,260,261,269],atc:[9,200],atom:[6,7,8,64,67,70,71,72,73,76,77,78,80,81,85,95,96,99,100,101,110,111,113,140,141,163,199,201,202,282,486],atom_modifi:39,atom_styl:40,attract:5,aug:0,aveforc:210,awpmd:[9,366],balanc:[41,211],barostat:6,basal:67,beck:367,berendsen:[280,311],between:6,binary2txt:13,bodi:[6,8,42,68,262,368],bond:[8,13,69,212,213,214,289],bond_coeff:44,bond_styl:[2,43,45,46,47,48,49,50,51,52,53,54,55,56],bop:369,born:[370,381],boundari:[7,57],box:[6,58,215],brownian:371,buck:[372,373,381],bug:3,build:[9,11,12],calcul:6,call:12,categori:2,centro:70,ch2lmp:13,chain:13,change_box:59,charmm:[6,20,171,374,407],chunk:[6,66,71,75,90,93,104,106,114,145,160,162,203],citat:7,class2:[21,43,172,334,375],clear:60,cluster:72,cmm:9,cna:73,code:6,coeffici:6,colloid:[325,377,452],colvar:[9,13,216],com:[74,75,146],comb3:378,comb:[285,378],come:5,comm_modifi:61,comm_styl:62,command:[2,6,8,12,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,476,477,478,479,480,482,483,484,485,486,487,488,489,490],common:3,comparison:1,compos:6,compress:9,comput:[2,6,8,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,486],compute_modifi:102,condit:7,conduct:[6,316],constant:6,constraint:7,contact:76,contact_radiu:120,coord:77,core:6,correl:[204,205],cosin:[23,24,25,26,27,28,174],cossq:336,coul:[370,372,373,374,375,379,380,381,392,399,403,407,418,426],coupl:6,creat:213,create_atom:165,create_bond:166,create_box:167,createatom:13,creation:7,csld:312,csvr:312,cubic:401,cuda:[9,14,109,112,143,152,197,210,224,227,231,252,259,295,296,311,313,324,370,372,374,375,385,391,392,399,400,402,405,416,442,444],custom:8,cut:[49,366,372,375,379,382,387,389,399,400,407,414,418],cvff:337,damag:[78,121],data2xmovi:13,data:6,databas:13,deby:[379,399],deform:[148,149,217],delete_atom:168,delete_bond:169,delta:24,deposit:218,descript:[20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,7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7,438,439,440,441,442,443,444,445,446,447,448,449,451,452,453],pair_writ:450,pairwis:8,parallel:11,paramet:6,pars:2,partial:152,particl:[6,7,42],partit:454,past:5,per:6,perform:[1,10],peri:420,period:25,phonon:[9,13,275],pimd:276,piston:327,planeforc:277,plastic:111,plastic_strain:124,plastic_strain_r:125,pmb:420,poem:[9,278],point:284,polariz:6,poli:[371,408,409],polym:13,polymorph:421,post:7,potenti:[2,6,8],pour:279,pppm:6,prd:455,pre:7,press:280,pressur:112,previou:12,print:[281,456],problem:[3,4],process:[6,7],processor:457,profil:153,properti:[6,113,114,115,282],pymol_aspher:13,python:[9,11,13,458],qbmsst:283,qeq:[284,285,286],qmmm:[9,287],qtb:[9,288],quadrat:183,quantiti:6,quartic:[35,54],quip:422,quit:459,ramp:154,rattl:296,rdf:116,read_data:460,read_dump:461,read_restart:462,reax:[9,13,286,289,290,423,424],reaxc:9,rebo:365,recent:291,reduc:117,refer:486,reflect:328,region:[8,117,155,156,329,463,486],relat:[20,21,22,23,24,25,26,27,28,29,30,31,32,33,35,36,37,38,40,41,43,44,45,46,47,48,49,50,51,53,54,55,56,57,59,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,83,84,85,86,87,89,91,92,93,94,95,96,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,182,183,184,185,186,187,188,189,190,191,192,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,225,227,228,229,230,231,232,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,288,289,290,291,293,294,295,297,298,299,300,301,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,342,343,344,345,346,347,348,349,351,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,420,421,422,423,424,425,426,427,428,429,430,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,465,466,467,468,469,470,472,473,474,475,476,477,478,479,480,482,483,484,486,487,488,489,490],relax:215,replic:464,replica:[6,7],report:3,requir:12,rerun:465,rescal:[313,314],reset:222,reset_timestep:466,resquar:425,restart2data:13,restart:[6,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,215,216,217,218,219,221,222,223,224,225,226,227,228,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,287,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,322,323,324,325,326,327,328,329,330,467],restrain:292,restrict:[14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,476,477,478,479,480,482,483,484,485,486,487,488,489,490],rho:126,rhosum:437,rigid:[6,83,98,242,293],ring:342,rotat:157,rule:2,run:[6,11,12,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,215,216,217,218,219,221,222,223,224,225,226,227,228,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,287,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,322,323,324,325,326,327,328,329,330,468],run_styl:469,scalabl:10,scalar:6,screen:12,script:[2,6,8,11],sdk:[36,426],self:307,serial:11,set:[6,470],setforc:295,setvel:302,shake:296,share:[11,12],shell:[6,471],shield:284,shift:[26,27,48,49,174],simpl:31,simul:6,size:6,slater:284,slice:119,sllod:[270,271],small:293,smd:[9,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,297,298,299,300,301,302,304,427,428,429,430],smooth:[405,406],smtbq:431,sna:140,snad:140,snap:432,snapshot:6,snav:140,soft:[407,433],solver:2,sourc:7,spatial:[207,208],spc:6,speci:290,special:[7,415,486],special_bond:472,sph:[9,434,435,436,437,438,439],sphere:[84,85,158,208,242,255,258,267,272],spheric:6,spline:[411,412],spring:[305,306,307,318],squar:28,srd:[308,330],srp:440,standard:9,start:[12,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,215,216,217,218,219,221,222,223,224,225,226,227,228,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,287,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,322,323,324,325,326,327,328,329,330],state:310,stationari:246,stop:[195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,215,216,217,218,219,221,222,223,224,225,226,227,228,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,287,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,322,323,324,325,326,327,328,329,330],store:[309,310],strategi:1,streitz:379,stress:[141,142],structur:2,style:[1,2,6,8],submit:8,suffix:473,summari:6,swap:[201,214],syntax:[20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,275,276,277,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,476,477,478,479,480,482,483,484,485,486,487,488,489,490],system:6,tabl:[0,6,38,56,185,443,444],tad:474,taitwat:[438,439],talli:142,temp:[143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,311,312,313,314],temper:475,temperatur:6,tersoff:[444,445,446],test:11,tfmc:315,thermal:[6,316],thermo:[6,476],thermo_modifi:477,thermo_styl:478,thermodynam:[6,8],thermostat:6,thole:447,time:[6,209],timer:479,timestep:480,tip3p:6,tip4p:[6,379,399,403,407],tip:12,tlsph:428,tlsph_defgrad:127,tlsph_dt:128,tlsph_num_neigh:129,tlsph_shape:130,tlsph_strain:131,tlsph_strain_rat:132,tlsph_stress:133,tmd:319,tool:[12,13],torqu:1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\ No newline at end of file
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:[16,245,282,320,391,424],cart:[3,457],carter:[9,17],cartesian:[3,62,364,457],carv:168,cascad:[222,320],cash:7,cast:[230,486],cat:[15,190],catastroph:284,cate:239,categori:[],cation:[388,431],cauchi:[133,138],caus:[1,2,3,6,8,12,16,17,165,167,168,169,188,191,199,215,222,228,264,274,291,293,296,325,327,328,329,330,333,347,349,356,358,362,393,399,405,408,409,415,454,458,459,460,461,464,465,467,468,486,490],caution:[1,349],cautiou:[212,213],cautious:365,caveat:[365,469],cbecker:[364,385],cc1:[6,14,66,75,90,93,104,106,114,145,160,162,203,207],cc2:14,ccc:[386,442,444,446,449],ccflag:[12,16,17,18,19,188],ccm6:385,ccsi:[386,442,444,446,449],ccu:369,cd2:164,cdeam:385,cdennist:9,cdll:11,cdof:[6,145,203],cdte:369,cdte_bop:369,cdtese:369,cdzn:369,cdznte:369,ce3:164,ce4:164,ceas:355,ceil:486,cell:[3,6,59,88,116,118,163,164,165,188,199,215,216,228,233,250,252,253,256,275,283,286,320,348,349,351,384,387,413,478],cella:[6,478],cellalpha:[6,478],cellb:[6,478],cellbeta:[6,478],cellc:[6,478],cellgamma:[6,478],center:[3,6,25,42,63,66,71,74,75,86,89,90,98,103,104,105,114,116,118,145,146,147,150,153,157,160,162,165,190,191,194,195,196,198,203,206,207,208,215,217,218,219,221,228,229,234,236,237,242,248,252,257,258,269,270,272,275,279,284,290,291,293,294,297,305,306,308,310,311,312,313,315,316,318,325,329,334,351,357,368,386,387,390,391,397,408,409,410,411,412,442,444,445,446,448,449,463,470,481,486],centimet:485,central:[3,61,70,76,77,116,122,140,242,274,296,306,357,413,417,423,424,449,460],centro:[],centroid:[3,276,448,470],cerda:348,ceriotti2:230,ceriotti:[13,230,235],certain:[1,2,3,6,8,12,17,39,71,113,117,119,169,188,190,202,203,204,206,207,208,209,214,226,227,293,295,309,322,333,340,347,359,394,415,424,447,462,466,481,486],certainli:234,cerutti:349,cfg:[3,6,7,13,188,189,190,191,192],cfile:424,cfl:[128,298],cfor:297,cg_type:426,cgiko:2,cgikot:2,cgkio:2,cgko:2,cgkot:2,cgo:2,cgot:2,ch2:296,ch2lmp:[],ch3:296,ch5md:189,chain3:359,chain:[],challeng:[6,297],chalopin:288,champaign:[233,348,349,408],chan:413,chandler:[364,385],chandrasekhar:[6,399],chang:[1,2,3,6,8,9,11,12,14,15,16,17,39,40,41,46,55,57,59,62,71,80,87,116,126,128,147,148,149,165,166,167,169,185,187,188,189,190,191,192,194,195,196,197,198,200,201,207,208,210,211,212,213,214,215,216,217,218,222,223,225,227,228,230,232,233,234,236,238,239,240,242,248,249,250,252,253,254,255,256,257,258,264,269,270,271,272,274,275,279,280,282,283,287,290,291,292,293,295,296,297,308,311,312,313,314,316,317,318,319,320,321,323,326,329,331,349,354,356,358,361,363,383,387,391,394,408,409,410,413,415,423,424,431,441,455,456,457,458,460,461,462,463,464,465,466,468,469,470,471,472,475,478,482,484,485,486,487,488],change_box:[],changeabl:188,channel:[4,197],chapter:[276,349],charact:[2,3,6,12,38,41,56,63,185,188,190,191,192,194,211,282,290,333,357,362,387,398,421,423,424,431,443,457,458,462,467,468,486,488,489,490],character:[6,67,70,116,140,432,455,474],characterist:[237,308,317],charg:[1,3,4,5,6,7,9,11,15,40,87,88,113,118,164,165,188,192,194,195,196,201,218,223,228,282,284,285,286,290,310,323,348,349,357,370,372,378,379,381,382,385,387,388,394,399,403,407,418,423,424,431,441,446,447,449,450,452,453,460,461,465,470,472,481,485,486],charmm2lammp:13,charmm:[],chartreus:191,cheap:308,cheaper:[222,390,425],check:[3,6,8,11,12,15,17,39,41,71,91,185,201,207,211,212,213,218,225,228,234,235,292,296,308,316,318,323,331,333,347,356,357,358,359,360,363,384,395,398,415,424,455,457,458,460,468,474,477,478,486],checkf:185,checkqeq:424,checku:185,chem:[6,13,20,21,25,39,40,43,45,46,87,88,112,141,171,172,182,205,216,221,229,230,237,239,251,252,253,270,271,276,280,283,285,293,297,308,311,312,315,316,317,318,325,334,342,344,348,349,355,358,365,370,374,375,378,379,380,382,383,387,389,390,392,393,399,403,404,407,410,414,415,418,431,440,447,469,472,474,481],chemic:[9,118,159,164,188,200,201,228,284,289,290,315,349,423,424,436],chemistri:[9,283,284,286,369,387,423,424],chen:320,cheng:378,chenoweth:[423,424],chenoweth_2008:[423,424],chi:[92,154,187,274,284,286,388,390,487],chiefli:422,child:8,chip:[7,12,17,18,363,473],chipot:216,chiral:342,chmod:[11,12],cho:410,chocol:[7,191],choic:[3,6,12,15,16,18,40,41,54,87,141,144,158,169,185,203,207,208,211,214,217,218,230,236,239,250,252,276,284,293,315,343,349,354,355,358,360,363,394,407,415,419,460,469,470,473,474,480,481,485],choos:[1,3,6,7,8,12,16,17,18,29,39,54,87,117,155,156,190,212,213,214,215,218,225,236,239,250,252,254,255,256,257,258,280,308,312,326,348,349,355,450,455,457,469,475],chose:[444,446],chosen:[2,3,6,12,17,140,165,168,177,185,190,196,201,215,218,225,228,229,237,239,250,252,256,276,279,290,308,312,315,316,321,323,324,330,349,350,355,363,387,391,397,398,401,426,444,455,469,474,481],chri:163,christian:[7,9,14,17],christoph:7,chunk:[],chunkid:[66,75,90,93,104,106,114,145,160,162,203],chute:[4,10,231],ciccotti:296,cieplak:[6,171,472],cii:204,cij:204,circl:304,circular:[3,6,144,186],circumst:18,circumv:288,citat:[],cite:[3,7,8,12,236,431],cko:2,cl1:164,clarendon:[29,382],clarifi:[7,444,446],clariti:333,clark:418,class2:[],classic:[0,3,5,6,7,8,9,226,276,283,288,320,344,387],classifi:[9,441,449],claus:458,clean:[6,12,14,15,17,468],cleanli:[459,489],clear:[],clearli:7,clebsch:140,clermont:[9,13],clever:464,click:[2,11,22,37,44,55,165,173,184,190,233,335,343,358,376,441],client:[233,235],climb:[251,358,474],clinic:[7,13],clo:[154,187,487],clock:[12,455,474],clockwis:326,close:[3,6,11,12,13,39,41,67,141,168,188,213,214,215,230,237,239,252,270,293,296,326,329,347,349,352,354,355,358,363,365,369,379,380,410,415,427,429,446,464,470,481,483],closer:[3,41,116,163,187,188,211,215,219,317,358],closest:[213,274,293,323,390,425,440,450],cloud:[431,481],clovertown:18,clsuter:72,clump1:[278,293],clump2:[278,293],clump3:[278,293],clump:293,cluster:[],clutter:[3,9],cmap:460,cmatrix:230,cmax:410,cmd:[11,12,276,471],cmin:410,cmm:[],cn1:204,cn2:204,cna:[],cnn:204,cnr:[9,13],cnt:[394,464],co2:[40,164,296,357],coars:[7,9,29,36,40,54,177,278,293,308,392,426,472],coarser:[349,486],coarsest:140,code:[],coeff:[3,7,8,12,21,22,33,44,50,171,172,173,178,334,335,340,376,394,398,415,428,430,433,460,462],coeffcient:460,coeffici:[],coefficienct:383,coefficient0:385,coefficient1:385,coeffieci:[6,367],coeffincientn:385,coexist:[9,228,387],cohes:[6,388,410],coincid:[122,329,374,408,409,455],colberg:189,cold:[6,150,228,232,359,481],coldest:316,coleman8:9,coleman:[9,118,164,294],colin:9,collabor:[7,8,9,15],collect:[3,6,7,8,9,13,40,42,66,75,83,90,93,98,104,106,114,145,153,160,162,165,188,191,203,216,242,248,278,288,291,293,331,348,357,359,377,397,460,467,473,479,490],collid:[222,308,330],colliex:164,collinear:[3,278],collis:[3,239,308,326,330,384,391,453],colllis:308,colloid:[],colombo:39,colon:[192,331,461],color1:191,color2:191,color:[3,9,41,188,190,191,211,229,283,288],column:[3,6,9,12,13,42,63,65,66,67,68,69,71,75,77,79,81,90,92,93,104,106,108,110,113,114,115,116,117,119,140,141,145,153,160,162,163,164,185,188,191,194,202,203,204,206,207,208,209,242,249,250,283,293,309,310,320,330,389,393,423,424,461,475,477,486],colvar:[],colvarmodul:12,com:[],comamnd:217,comand:[214,462],comannd:363,comb3:[],comb:[],comb_1:285,comb_2:285,combiant:380,combin:[3,6,7,9,11,13,36,40,63,65,69,79,87,92,108,115,144,158,188,190,200,206,233,242,252,276,282,312,321,329,332,334,348,349,351,355,363,377,379,380,387,388,394,406,407,432,442,444,446,449,452,463,468,473,481,486],come:[],comfort:[12,13],comm:[0,3,12,61,73,189,233,235,236,349,358,363,383,415,420,443],comm_modifi:[],comm_modift:61,comm_styl:[],command:[],comment:[2,7,11,12,38,56,171,185,188,237,293,320,357,358,364,385,386,388,398,410,417,424,431,432,442,443,444,445,446,449,457,458,460,481,486],commerci:7,commmand:[3,6,12,59,107,271,454,455,457,474,489],common:[],commonli:[3,6,12,17,25,57,59,105,167,188,190,192,344,392,401,432,444,446,460,463,472],commun:[1,3,6,7,8,10,11,12,14,15,16,18,40,41,58,61,62,71,168,169,190,191,211,212,213,215,216,217,233,235,239,241,242,243,252,275,282,284,285,286,293,308,320,331,346,348,359,360,361,363,384,419,457,458,462,469,470,486,488,490],communc:348,comp:[7,189,235,236,296,349,358,387,415,420,425,439,443,445],compact:[63,194,376,441],compani:[5,7],compar:[1,3,4,6,8,12,17,39,86,110,118,148,163,164,173,184,191,221,284,331,333,348,349,356,358,410,431,455,474,475,481,485],comparison:[],comparison_of_nvidia_graphics_processing_unit:14,compass:[7,21,22,37,43,44,55,172,173,184,334,335,343,375,441],compat:[3,5,7,8,9,11,12,13,17,18,41,71,117,119,176,188,192,196,202,203,204,206,207,208,209,211,275,287,312,315,322,325,328,348,363,395,413,415,443,457,458,486],compens:[6,212,213,291,359,387],compet:319,competit:349,compil:[3,7,8,9,10,12,13,14,15,16,17,18,19,163,188,189,190,192,233,319,349,363,413,460,461,465,486],compl:17,complain:[12,17],complement:410,complementari:[7,379,399],complet:[3,6,9,12,15,41,59,71,191,207,211,216,242,276,279,282,308,319,321,333,347,358,363,388,428,430,448,455,460,465,468,472,474,477,481,486],complex:[6,8,11,12,13,25,40,42,62,140,142,153,165,166,239,304,329,346,358,387,413,443,458,460,463,486],compli:[315,319],complic:[6,7,9,12,13,201,228,458],complier:12,compon:[3,6,8,12,61,63,66,67,73,81,88,89,90,91,93,94,97,104,105,106,107,108,109,110,112,113,117,127,130,131,132,133,136,137,138,140,141,143,144,145,146,147,148,149,150,151,152,153,154,155,157,158,160,161,162,188,190,191,197,198,202,203,204,205,206,207,208,209,210,214,215,217,218,223,226,231,235,236,239,242,244,248,249,251,252,253,256,257,258,269,270,272,273,275,276,277,280,291,293,295,296,297,301,302,305,308,311,312,313,315,322,323,328,329,330,348,351,355,356,357,358,363,383,387,391,408,409,428,430,431,432,460,461,470,478,486,487],componenet:6,composit:[6,201,239,385],compound:[378,387,388,449],compres:[71,114,203],compress:[3,59,71,114,168,188,190,191,203,217,250,256,280,283],compris:[40,329,397,425,448],compton:[118,164],comptu:3,compuat:349,comput:[],computation:[3,6,212,213,320,369],computational:481,compute_arrai:8,compute_fep:[196,407],compute_group_group:228,compute_inn:8,compute_ke_atom:8,compute_loc:8,compute_modifi:[],compute_peratom:8,compute_sa:[118,294],compute_scalar:8,compute_temp:8,compute_ti:196,compute_vector:8,compute_xrd:164,concaten:[2,3,489],concav:329,concentr:385,concept:[6,145,155,203,469],conceptu:[3,6,71,153,215,217,358,379,394,410,465],concern:[6,73,87,189,229],concis:[11,319],conclud:12,concret:8,concurr:[9,16,349,486],conden:[320,444,446],condens:[6,147,320,365,381,385,399,449],condit:[],conducit:6,conduct:[],cone:463,confer:413,confid:[3,474],config:[12,188,457],configfil:216,configur:[1,2,6,12,15,17,38,59,122,167,185,187,188,190,194,215,216,217,218,222,228,235,236,264,276,284,319,346,356,358,365,369,386,410,413,442,444,446,449,455,460,462,463,474],confin:[460,474],conflict:[3,12,40,415,458],conform:[3,6,13,59,214,215,251,292,297,319,342,358,387,472],confus:[3,449],conjuct:383,conjug:[7,8,236,355,387,423,424],conjunct:[6,7,71,86,87,114,148,153,159,165,169,191,195,196,236,239,243,264,279,280,284,285,286,288,293,308,316,323,328,348,349,358,370,372,376,379,383,387,393,399,415,418,426,447,460,463,467,481,490],connect:[3,6,87,150,168,214,233,278,293,296,305,358,380,391,440,446,457,458,464,481],conput:3,consecut:[3,11,12,39,71,165,191,195,196,218,233,234,379,399,403,455,461,463],consequ:[1,6,201,320,398,474],conserv:[3,194,201,214,221,222,229,232,236,238,239,243,248,250,252,264,293,296,311,312,316,323,324,328,358,382,383,391,405,431,469,474],consid:[6,9,70,71,78,87,115,147,150,151,168,188,191,195,196,202,204,207,211,213,214,218,240,253,275,293,315,316,319,320,323,349,376,387,394,424,425,431,440,455,456,458,461,462,463,465,468,470,478,481,486],consider:[6,8,236,237,311,312,313,363,469],consist:[3,6,8,9,11,12,40,42,65,69,79,92,104,108,111,112,115,145,148,150,165,177,187,192,197,198,203,217,218,221,223,226,229,236,237,238,249,252,254,255,256,257,258,259,260,262,263,264,265,267,268,269,270,271,272,280,283,288,290,292,293,311,312,313,314,324,348,349,351,357,358,363,365,369,371,377,379,387,390,394,408,409,410,413,415,425,428,430,431,443,450,458,460,461,463,464,465,472,481,486],consistent_fe_initi:200,consit:293,constant:[],constitu:[3,6,242,293,325,329,377,425],constitut:[428,430],constrain:[3,6,8,143,144,145,146,148,151,152,153,154,155,157,158,194,203,218,228,229,234,242,246,278,279,291,293,296,306,316,323,356,357,387,465,472,481],constraint:[],construct:[6,8,12,14,38,54,56,61,64,67,70,72,73,77,118,140,164,215,252,275,292,329,359,363,382,413,415,440,442,443,463,464,479,486],constructor:8,consult:424,consum:[1,288,419,486],consumpt:346,contact:[],contact_stiff:[427,429],contain:[0,1,2,3,4,6,8,9,11,12,13,17,18,19,38,40,41,56,63,87,91,116,118,140,145,153,163,164,165,167,171,173,184,185,188,190,191,192,194,195,196,200,202,203,204,206,207,208,209,211,216,218,223,230,234,235,236,237,239,250,264,274,275,278,279,281,283,286,290,293,294,298,308,315,319,320,329,330,333,347,349,357,358,361,362,364,365,366,369,378,379,382,385,386,387,394,395,410,413,417,421,422,423,424,432,442,443,444,445,446,447,449,455,456,457,458,460,461,462,463,465,467,469,472,474,477,478,481,486,488,490],content:[12,18,424,476,478],context:[3,6,8,12,17,117,191,212,213,218,278,290,324,355,452,460,467,476,485,486,487],contibut:70,contigu:457,contin:16,continu:[0,2,3,5,6,9,12,13,14,41,71,81,103,104,161,191,194,195,196,201,203,204,205,206,207,208,209,211,214,215,216,217,218,228,229,230,232,233,234,236,237,238,244,249,250,252,254,255,256,257,258,269,270,271,272,277,279,282,283,293,294,297,307,308,310,317,318,320,326,329,333,347,362,363,369,383,384,401,404,423,424,425,428,430,445,455,458,460,462,463,468,474,477,478,486,488],continuum:[6,7,9,200,320,428,430],contour_integr:200,contract:[59,215,217,252,280,293],contradictori:3,contrain:296,contraint:264,contrari:[230,237],contrast:[1,6,42,55,64,147,150,217,331,428,430,452,489],contrib:320,contribut:[3,5,6,7,8,9,12,13,17,63,66,68,70,71,74,75,77,80,84,87,88,89,90,91,93,102,104,106,107,108,109,110,112,114,117,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,196,201,202,203,204,206,207,208,209,215,228,236,239,242,243,247,253,270,271,278,279,287,290,293,294,296,322,348,356,358,366,383,384,385,387,394,408,409,413,415,423,424,431,472,478,481],contributor:12,control:[3,5,6,7,8,9,11,13,16,27,29,41,87,91,122,140,174,188,190,194,200,201,211,215,216,217,232,233,236,237,252,254,255,256,257,258,280,285,293,299,300,311,312,313,320,324,346,348,360,387,390,413,423,424,427,429,442,446,455,457,469,475,476],control_typ:200,controlfil:424,convect:91,conveni:[6,12,29,188,192,209,294,351,432,486],convent:[3,8,9,29,176,183,184,191,292,305,332,385,387,486],converg:[3,6,41,88,188,190,192,197,211,214,215,223,226,256,283,285,288,292,296,354,355,356,358,378,379,399,431,455,467,474],convers:[3,8,140,190,191,201,204,280,348,379,380,381,387,399,403,407,418,458,474,485],convert:[2,3,4,5,6,7,8,12,13,20,21,24,28,32,35,36,59,63,71,91,165,172,188,190,191,209,250,331,334,336,339,342,351,358,364,385,413,444,446,453,458,460,461,462,467,477,481,485,486,488,490],convex:329,convinc:[7,12],cook:9,cooki:7,cool:[7,155,232,291],cooordin:188,cooper:[5,7],coord123:114,coord1:[3,114,203,207,208],coord2:[3,114,203,207,208],coord3:[3,114,203,207,208],coord:[],coordb:431,coordbb:431,coordiat:356,coordin:[1,3,4,6,7,8,11,13,14,15,17,40,41,42,59,61,62,63,66,68,71,74,75,77,81,87,89,90,93,103,104,106,113,114,116,134,140,148,154,160,162,163,165,169,187,188,189,190,191,192,194,197,202,203,206,207,208,211,212,213,214,215,216,217,218,221,223,224,226,228,231,232,233,234,235,236,237,249,251,252,254,255,257,258,270,273,274,275,278,279,280,290,291,293,295,296,297,302,305,306,307,308,310,318,319,320,327,328,330,331,351,356,357,358,363,364,365,368,386,431,455,460,461,463,465,468,470,474,481,486,487],coordn:[114,203],coorind:104,copi:[0,3,4,8,11,12,15,17,40,119,190,320,358,376,423,458],copper:453,coproccesor:16,coprocessor:[1,4,7,9,16,17,363,473],coproprocessor:17,copy_arrai:8,copyright:[7,8,278],coral:191,core:[],core_shel:147,coreshel:[6,9,372,379,381],cornel:[6,171,472],corner123i:113,corner123x:113,corner123z:113,corner1i:113,corner1x:113,corner1z:113,corner2i:113,corner2x:113,corner2z:113,corner3i:113,corner3x:113,corner3z:113,corner:[3,6,40,113,190,329,330,351,448,460],cornflowerblu:191,cornsilk:191,corpor:16,corr:378,correct:[3,6,9,11,12,16,17,59,87,88,102,110,116,147,152,159,190,217,228,230,236,252,253,270,278,280,283,319,325,329,348,358,364,365,366,367,368,369,370,371,372,373,374,375,377,378,379,380,381,382,383,384,385,386,387,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,418,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,448,449,451,452,453,460,475,478,481],correction_max_iter:200,correctli:[3,8,9,11,17,71,81,102,103,143,144,146,148,150,151,152,153,154,157,158,161,188,191,197,218,223,226,237,246,252,253,286,293,296,305,307,326,329,358,359,363,381,409,413,457,458,460,470,485,487],correl:[],correspond:[1,2,6,8,11,12,14,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,40,43,44,45,46,47,48,49,51,53,54,56,70,71,87,96,97,109,112,113,114,115,118,119,127,130,131,132,133,134,136,137,138,140,143,144,152,159,164,171,172,173,174,175,176,177,179,180,182,183,185,188,190,191,195,196,197,203,205,206,207,208,210,213,215,217,224,226,227,231,236,239,240,248,249,250,252,254,255,256,257,258,259,264,267,269,270,272,275,276,280,285,293,295,296,311,313,315,324,325,326,328,329,330,332,334,335,336,337,338,339,342,344,349,353,355,357,358,364,365,367,370,371,372,373,374,375,376,377,378,379,382,383,385,386,387,388,389,390,391,392,393,394,397,399,400,401,402,403,404,405,406,407,408,410,411,413,415,416,417,418,420,421,423,424,425,426,431,432,433,442,443,444,445,446,448,449,451,452,453,455,457,458,460,461,463,473,474,475,477,478,481,486],correspondingli:[408,409,469],cosin:[],cosineshift:27,cosmo:[230,235],cossq:[],cost:[1,6,10,11,12,17,39,41,71,109,118,141,164,190,191,203,207,208,211,212,213,225,252,285,320,348,349,361,379,399,403,413,415,442,457,469],costheta0:[442,444,446,449],costheta:421,costli:[11,88,230,359],couett:4,coul:[],could:[2,3,6,9,11,12,17,33,41,50,59,66,71,75,87,90,93,104,106,109,112,114,145,155,160,162,178,188,190,191,195,196,203,204,207,211,217,226,235,282,283,284,288,291,293,295,308,309,315,319,320,321,325,329,331,333,340,345,347,354,356,359,363,366,389,393,394,423,424,456,457,458,460,462,464,467,468,476,481,486,487],coulomb:[3,5,6,7,8,9,10,12,14,15,18,88,107,108,116,141,166,170,284,286,321,348,349,356,363,370,372,373,374,375,378,379,380,381,382,387,391,392,394,399,403,407,415,418,423,424,426,431,441,446,447,449,452,465,472,478,481,485],coulommb:6,cound:3,count:[1,3,6,8,10,11,12,16,41,63,68,77,91,114,116,117,153,163,169,197,198,201,203,206,207,208,210,211,218,223,225,228,234,252,264,279,296,311,312,329,349,356,357,358,360,363,389,393,415,478,486],counter:[326,455,466,468,474],counteract:228,counterbal:232,counterpart:[188,293,455],counterproduct:18,coupl:[],courant:298,cours:[3,8,126,128,159,188,195,196,229,292,305,319,325,327,328,330,331,349,408,433,457,460,473,481,486,488],courtesi:351,cov:431,coval:[6,29,387,410,431,481],covari:230,cover:[6,71,185,191,200,239,387,397,448],coverag:[71,207],cpc:235,cpp:[1,3,6,8,9,11,12,13,87,188,195,196,226,296],cpu:[1,3,4,9,10,12,14,15,16,17,18,63,71,191,194,205,221,237,321,346,349,363,376,441,455,473,474,477,478,479,486],cpuremain:478,cr2:164,cr3:164,crack:[4,359],crada:[5,7],crai:[5,7,13,18,188],crash:[3,12,359,481],craympi:363,creat:[],create_atom:[],create_bond:[],create_box:[],create_elementset:200,create_faceset:200,create_group:189,create_nodeset:200,createatom:[],creation:[],crimson:191,critchlei:278,criteria:[3,116,166,190,191,212,213,214,247,356,420,448,462,465,486],criterion:[12,41,121,163,165,168,201,211,214,228,264,285,298,326,331,356,358,378,387,391,431,465,474,475],criterioni:474,critic:[6,48,49,250,315,320,356],cross:[3,12,22,71,89,144,173,188,190,202,207,213,217,249,251,270,293,301,305,307,316,323,335,351,358,374,383,384,385,392,393,394,399,401,403,421,426,428,430,444,446,453,460,464,470,488],crossov:1,crossterm:460,crozier:[0,7,13],crucial:283,crystal:[4,6,13,73,274,275,318,351,359,464,478,481],crystallin:[6,275,351,445,481],crystallis:315,crystallogr:[118,164],crystallograph:[351,478],crystallographi:[118,164,351],cs1:164,cs_chunk:6,cs_im:[40,460],cs_re:[40,460],csanyi:[140,422,432],cscl:410,csequ:6,csh:[11,12,376],cshrc:[11,12],csic:[386,442,444,446,449],csinfo:6,csisi:[386,442,444,446,449],csld:[],cst:385,cstherm:6,cstyle:457,csvr:[],ctcm:[364,385],ctemp_cor:221,cterm:297,ctr:9,ctype:11,cu1:164,cu2:164,cu3au:410,cube:[6,41,163,168,211,221,329,351,481],cubic:[],cuda:[],cuda_arch:15,cuda_get:15,cuda_hom:15,cuda_prec:15,cufft:14,cuh:369,cummul:[3,6,209,212,213,214,216,225,230,236,238,308,311,312,313,314,316,323,393,478],cumul:[6,201,203,206,207,208,222,228,236,250,252,256,264,293,294,358],curli:2,current:[0,1,3,5,6,7,8,9,11,12,13,15,16,17,18,40,41,42,59,61,63,71,73,81,87,102,108,116,117,130,141,145,153,155,161,163,166,169,188,189,190,191,192,195,196,200,203,207,208,209,211,212,213,214,215,216,217,218,222,223,226,228,230,233,234,236,242,249,252,253,257,258,264,269,270,272,278,284,285,287,290,291,292,293,296,297,298,299,300,301,302,304,306,307,308,311,312,313,319,320,323,324,325,326,327,328,330,331,333,346,347,348,349,352,353,355,356,357,358,363,369,376,378,382,385,387,388,391,394,395,398,408,409,410,411,412,415,421,423,424,427,428,429,430,433,444,446,447,450,455,456,457,458,460,461,462,463,464,466,467,468,470,472,474,475,477,478,486,487,488,489,490],curv:[6,165,228,275],curvatur:[390,425,453],custom:[],cut0:458,cut1:469,cut2:469,cut:[],cuthi:[274,286],cutinn:[371,408,409],cutlo:[274,286],cutmax:421,cutoff1:[375,382,399,403,407,418,426],cutoff2:[370,372,373,375,381,382,399,403,407,418,426],cutoff:[3,6,10,16,18,39,45,46,54,55,61,70,72,73,77,87,108,115,116,140,163,166,168,213,214,219,274,283,284,286,288,290,293,308,321,325,329,331,346,348,349,356,359,360,361,363,364,365,366,367,368,369,370,371,372,373,374,375,377,379,380,381,382,383,384,385,386,387,388,389,390,392,393,394,395,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,423,424,425,426,431,432,433,434,435,436,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,458,462,465,469,481,486],cutoffa:386,cutoffc:386,cuu3:385,cval:164,cvd:315,cvel:297,cvff:[],cwiggl:[3,249,325,328,330,486],cyan:[2,190,191],cycl:[3,228,250,252,253,256],cyclic:[3,185],cygwin:12,cylind:[3,4,190,234,279,326,329,463],cylindr:[6,234,305,326],cypress:363,cyrot:369,cyrstal:275,d3q15:239,d3q19:239,d_double_doubl:15,d_e:320,d_flag2:282,d_flag:282,d_name:[113,188,282,310,470],d_single_doubl:15,d_single_singl:15,d_sx:282,d_sy:282,d_sz:282,daan:318,dai:12,daili:12,daivi:270,damag:[],dammak:288,damp:[3,6,194,199,236,237,238,243,252,253,256,280,283,288,293,311,312,324,326,327,355,356,358,370,372,374,379,382,387,391,399,407,418,426,441,447,474,481],damp_com:237,damp_drud:237,dampen:[293,481],dampflag:[326,391],dan:17,danger:[3,12,228,331,383,478],dangl:168,daniel:9,darden:[349,382],darkblu:191,darkcyan:191,darken:190,darkgoldenrod:191,darkgrai:191,darkgreen:191,darkkhaki:191,darkmagenta:191,darkolivegreen:191,darkorang:191,darkorchid:191,darkr:191,darksalmon:191,darkseagreen:191,darkslateblu:191,darkslategrai:191,darkturquois:191,darkviolet:191,dasgupta:284,dash:[391,477],dat:[6,91,185,200,456],data2xmovi:[],data:[],data_atom:8,data_atom_hybrid:8,data_bodi:8,data_vel:8,data_vel_hybrid:8,databas:[],datafil:[12,13,294],dataset:294,datatyp:3,date:[0,6,12,13,423,424,486],datom1:115,datom2:115,datom3:115,datom4:115,datum:[3,6,42,65,68,69,79,92,108,115,188,204],davi:325,david:[9,19,348,349,444,446],daw:[385,421],dbg:14,dcd:[3,6,7,188,189,190,191,192,276,461,465],ddim:187,deactiv:407,dealt:235,debug:[6,7,11,12,13,14,17,118,122,164,165,276,281,346,348,363,395,415,450,458,459,462,467,470,477,486],deby:[],decai:[379,453],decid:[3,6,12,16,71,249,282,293,321,475],decipher:351,declar:189,declin:308,decod:190,decompos:[87,432],decomposit:[3,5,7,18,62,200,276],decoupl:[6,481],decreas:[3,188,197,198,205,214,217,223,226,228,236,319,348],decrement:297,deepli:345,deeppink:191,deepskyblu:191,def:[12,13,458],defaul:61,defect:[6,70,163,413],defgrad:2,defin:[2,3,5,6,7,8,11,12,17,20,21,22,23,24,25,26,27,28,29,30,31,32,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,51,53,54,55,56,57,58,59,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,171,172,173,174,175,176,177,179,180,182,183,184,185,186,187,188,189,190,191,194,195,196,197,198,199,200,201,202,203,204,206,207,208,209,210,211,212,213,214,215,217,218,221,222,223,226,227,228,231,234,235,236,237,238,239,247,249,251,252,253,254,255,256,257,258,260,261,262,265,267,268,269,270,271,272,274,275,276,278,279,280,282,284,286,291,293,294,295,296,298,302,306,308,310,311,312,313,314,316,317,318,320,322,323,325,326,327,328,329,330,331,333,334,335,336,337,338,339,342,343,344,346,348,349,351,353,355,356,357,358,359,360,361,362,363,365,366,367,368,370,371,372,373,374,375,376,377,379,380,382,383,384,386,387,389,390,391,392,393,394,395,397,399,400,401,402,403,404,405,406,407,408,409,413,414,415,416,417,418,420,421,423,424,425,426,427,428,429,430,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,457,458,460,461,463,464,465,466,469,470,471,472,474,475,477,478,481,482,483,484,485,486,487],definit:[2,3,6,8,12,13,78,80,116,140,191,203,204,205,206,207,208,209,217,234,256,294,310,322,325,328,330,332,343,346,357,366,369,377,387,397,421,428,430,432,448,458,460,462,469,471,485,486],defint:478,deform:[],deg2theta:164,deg:481,degener:[3,278],degrad:[8,18,275,349,469],degre:[3,6,8,20,21,24,28,29,32,35,36,38,65,79,92,94,96,97,99,101,102,112,143,144,145,146,147,148,149,150,151,152,153,154,155,157,158,164,165,171,172,175,176,183,185,187,190,203,214,221,228,230,231,236,237,242,252,253,256,257,258,269,270,272,276,278,292,293,296,311,312,313,318,334,336,339,342,344,356,382,385,393,470,478,481,487],degress:[145,203],del:474,delai:[3,6,12,359,384,478],deleg:394,delet:[2,3,7,8,12,54,57,60,63,163,168,169,194,203,204,206,207,208,209,212,214,225,228,252,294,311,312,331,333,347,357,359,362,415,460,461,463,471,472,477,482,484,486,487],delete_atom:[],delete_bond:[],delete_el:200,deli:187,delimit:[458,486],deloc:[253,387,431],delr:410,delt_lo:474,delta:[],delta_1:369,delta_3:369,delta_7:369,delta_conf:3,delta_ij:[410,421],delta_mu:3,delta_pi:369,delta_r:421,delta_sigma:369,delx:187,delz:187,demand:288,demo:11,demon:273,demonstr:[283,410],den:279,dendrim:393,denniston:[9,239,241,242,243,275],denomin:[7,170],denot:[118,221,237,275,286,288,379,392,394,424,428,430],dens:[71,214,387],densiti:[3,6,7,9,18,40,41,59,100,116,126,140,151,163,165,195,196,200,203,207,208,211,217,226,239,242,245,246,275,279,280,284,320,325,351,353,357,364,369,385,410,411,412,421,425,431,435,437,438,439,460,469,470,478,485],density_continu:430,density_summ:430,depart:[0,7],departur:[250,283],depend:[1,2,3,6,8,9,11,12,16,17,18,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,39,40,41,43,44,45,46,47,48,49,51,53,54,56,61,63,65,68,69,70,71,79,92,108,109,112,113,114,115,119,140,143,148,152,153,159,165,166,171,172,173,174,175,176,177,179,180,182,183,184,185,187,188,190,191,194,195,196,197,198,201,203,205,206,207,209,210,211,213,215,217,223,224,227,230,231,232,234,236,237,239,241,242,249,252,254,255,256,257,258,259,267,269,270,272,274,285,288,290,293,295,296,302,308,311,312,313,315,317,319,320,322,324,325,328,329,330,331,333,334,335,336,337,338,339,342,344,349,351,356,357,359,360,361,363,364,365,367,368,369,370,371,372,373,374,375,376,377,378,379,380,382,383,385,386,387,388,389,390,391,392,393,394,397,399,400,401,402,403,404,405,406,407,408,410,411,413,414,416,417,418,420,421,423,424,425,426,431,432,433,441,442,443,444,445,446,447,448,449,451,452,453,455,457,460,462,463,466,470,472,474,477,478,480,486,487],dependend:6,depflag:12,dephas:[455,474],depos:218,deposit:[],deprec:[284,423],depth:[51,144,190,320,390,425],dequidt:9,der:[87,107,377,378,407,423,424,452,481],deriv:[6,7,8,9,38,56,63,87,140,159,185,204,215,217,228,236,249,252,254,255,256,257,258,274,280,284,288,317,318,320,325,326,329,355,357,365,369,377,382,387,388,392,401,405,406,410,413,423,424,441,443,452,481],derjagin:452,derlet:274,descend:191,descent:[7,355],descib:[40,284],describ:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,38,39,40,41,42,56,62,63,68,70,71,73,88,110,113,116,118,130,140,141,144,145,149,150,153,156,158,159,163,164,165,167,168,177,182,185,188,189,194,195,196,203,204,205,206,207,208,209,211,214,215,216,217,218,220,221,229,230,233,234,235,236,237,238,239,241,242,243,247,251,252,253,256,263,271,274,276,281,282,283,284,285,286,293,297,305,308,309,310,311,312,313,314,315,316,317,318,323,325,326,328,333,348,349,351,354,355,356,357,358,362,365,366,368,370,371,372,374,375,376,377,378,379,382,385,387,388,390,391,392,394,399,400,401,402,403,404,405,406,407,408,409,410,413,414,420,421,422,423,424,425,426,431,432,433,440,441,442,443,444,445,446,447,449,451,452,453,455,457,458,460,461,463,464,470,473,474,477,486,487,488],descript:[],descriptor:[140,188,395],deserno:349,design:[0,3,6,7,8,9,11,13,14,15,17,118,147,150,164,200,214,220,221,252,253,274,275,294,315,320,366,367,368,371,374,379,381,387,407,408,409,411,412,421,424,443,469],desir:[2,3,6,7,11,12,14,15,16,33,40,50,59,71,88,91,112,117,141,147,165,178,187,203,209,215,217,226,228,229,236,237,238,242,252,270,278,279,280,281,284,288,293,296,308,311,312,313,314,319,326,340,345,348,349,351,354,356,357,358,383,385,393,408,409,442,444,446,456,457,458,460,464,469,474,475,477,478,486,487,488],desk:7,desktop:[4,6,7,10,12,190],despit:481,destabil:369,destre:342,destroi:[11,39,212,213],detail:[1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,22,37,40,41,42,55,63,66,67,68,71,75,78,90,91,93,102,104,106,107,109,111,112,114,117,119,140,141,143,144,145,148,158,159,160,162,165,166,169,170,173,184,188,190,191,194,195,196,200,203,204,205,206,207,209,211,213,214,215,216,217,218,226,228,229,230,231,233,234,236,238,239,243,249,250,251,252,253,254,255,256,257,258,262,264,269,270,271,272,275,278,279,280,282,283,285,286,287,293,296,308,311,312,313,314,315,316,318,319,320,321,322,323,324,331,333,335,343,348,349,352,356,357,359,360,363,364,365,366,368,369,371,373,374,375,376,377,378,379,382,383,387,388,390,391,392,393,394,397,399,400,401,402,403,404,405,406,407,408,409,410,414,415,420,423,424,425,431,432,433,441,448,451,452,458,460,461,462,463,465,466,469,470,472,475,478,479,486,487,490],detect:[2,3,12,61,63,86,227,279,319,358,378,393,398,455,457,460,471,474,486],determ:363,determin:[1,3,6,8,9,12,15,39,40,42,51,57,58,59,61,62,68,71,87,102,107,109,112,118,119,127,141,153,154,163,164,165,187,188,190,191,192,193,197,198,199,202,203,204,205,206,207,208,209,210,211,215,217,218,221,223,228,231,232,234,236,237,242,247,249,250,252,257,258,269,270,272,274,276,280,283,290,291,292,293,294,295,298,300,302,308,311,312,313,315,321,322,325,326,327,328,329,330,331,343,348,349,351,357,359,360,363,365,366,373,378,382,384,385,389,391,394,395,403,410,413,415,424,425,431,440,443,447,452,457,460,461,463,465,467,470,474,476,477,479,485,486,487],detil:108,devan:[9,426],devanathan:446,develop:[0,3,5,6,7,8,9,11,12,14,15,16,17,18,19,42,233,256,278,283,284,287,365,369,387,412,413,431,449,462],devemi:9,deviat:[250,256,274,389],deviator:9,devic:[1,3,12,15,17,233,363],device_typ:363,devin:[285,378],devis:412,dfactor:190,dff:481,dfft_fftw2:12,dfft_fftw3:12,dfft_fftw:12,dfft_none:12,dfft_singl:[3,12,349],dfft_xxx:12,dfftw:12,dfftw_size:12,dft:[9,287,413],dhi:[59,187,217,279],dhug:[250,283],dhugoniot:[250,283],dia:410,diagnost:[],diagon:[3,6,83,140,141,142,215,252,280,293,323,428,430],diagonalstyl:432,diagram:[41,118,164,184,211,276],diallo:393,diam:[190,191,279,357],diamet:[3,6,40,113,165,188,190,191,195,196,236,279,293,308,324,326,357,377,390,391,397,401,425,448,452,460,461,470],diamond:[351,387,410],diamter:[40,279],dick:6,dicsuss:249,dictat:[201,250],did:[3,12,356,383,384,385,391,415,444,446,468],didn:3,die:18,diel:[],dielectr:[],diff:[3,6,12,161,322,348],differ:[1,2,3,4,6,7,8,9,10,11,12,14,15,16,17,18,22,37,38,39,41,42,54,55,56,61,64,68,70,71,87,94,96,97,120,140,143,144,145,146,148,151,152,153,154,155,157,158,159,165,166,168,173,184,185,187,188,190,191,194,196,199,201,203,206,211,212,213,214,215,216,217,221,227,228,229,230,231,232,233,236,237,239,249,252,253,254,255,257,258,260,262,265,267,268,269,272,274,276,278,280,283,284,285,288,291,293,296,297,305,306,308,311,312,313,316,317,318,320,323,324,325,326,329,333,334,343,345,347,348,349,351,352,354,355,357,358,360,361,362,363,364,365,369,373,374,376,377,378,383,385,387,390,391,392,394,397,399,400,402,403,410,411,412,414,415,417,421,423,424,425,426,427,428,430,431,432,433,441,442,443,444,446,448,449,452,454,455,457,458,460,462,463,464,465,468,469,470,472,474,475,477,478,479,481,485,486,487,488],differenti:[1,3,6,29,185,348,379,421,445],difficult:[215,276,363,393,469],difficulti:[296,423],diffract:[],diffus:[],digit:[2,3,191,333,413],dih_table1:185,dih_table2:185,dihedr:[],dihedral_coeff:[],dihedral_cosineshift:27,dihedral_styl:[],dihedralcoeff:3,dihedraltyp:213,dihydrid:387,dij:296,dilat:[],dim1:3,dim2:3,dim:[3,59,71,143,146,147,148,151,152,153,154,155,157,165,187,207,217,234,326,351,410,463,485,486,487],dimdim:486,dimems:275,dimens:[],dimension:[3,39,112,118,140,143,145,146,147,148,151,152,153,154,155,157,164,186,203,207,251,275,320,351,354,358,421,460,470],dimensionless:[105,121,122,124,127,129,131,136,140,320,349,432,452],dimentionless:135,dimer:[6,293,410],dimgrai:191,dimstr:[41,211],dinola:[280,311],dintel_offload_noaffin:16,dipol:[],dipolar:[4,29,40,188,310,481],dir1:471,dir2:471,dir:[1,3,4,8,9,11,12,250,274,283,307,421,423,424,458,471,486],dirac:140,direc:421,direct:[],directli:[3,6,8,9,11,12,87,113,140,142,188,189,190,197,223,230,234,239,275,294,312,324,326,327,328,329,351,355,363,364,365,370,372,373,379,382,385,387,399,403,415,418,426,440,458,470,471,472,478,486],directoi:14,directori:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,60,192,216,235,278,284,287,304,308,317,318,358,362,364,365,369,376,378,379,385,386,388,395,396,407,410,411,412,413,417,421,422,423,424,431,432,442,444,445,446,449,458,460,461,462,471,486],disabl:[3,12,16,320,398,458,473,486],disadvantag:[6,211],disallow:[188,217,252],disappear:462,discard:[2,3,41,71,205,207,211,321,329,457,462,463],discontinu:[9,185,356,405],discourag:410,discov:[13,321],discret:[6,8,40,42,190,191,236,239],discuss:[],disk:[6,84,85,158,186,218,228,279,458],disloc:[70,413],disord:[39,70,413],disp:[],dispar:425,disperion:[382,403],dispers:[3,6,7,9,163,275,348,349,373,382,403,408,415,424,443,449],displac:[],displace_atom:[],displace_box:59,displacemet:463,displai:[11,13,22,37,44,55,173,184,188,190,335,343,376,441],dispters:3,disregard:413,dissip:[6,229,236,275,317,318,371,383,391,408,409,441],dissolut:212,dist:[6,69,91,108,117,188,276,292,384,440,455,487],distanc:[3,6,7,9,12,20,21,29,39,43,45,46,47,48,49,51,53,54,55,56,58,59,61,63,64,66,69,71,72,73,74,75,76,77,81,86,89,90,93,103,104,105,106,108,114,115,116,117,118,120,134,140,154,160,163,165,166,167,168,172,187,188,190,191,199,203,207,208,212,213,214,215,217,218,219,222,228,234,239,249,250,251,252,256,264,274,275,279,283,284,291,292,293,296,297,301,305,306,307,308,315,316,318,319,320,323,325,326,327,328,329,330,334,348,349,351,354,356,358,359,360,363,366,367,368,369,370,371,372,373,374,375,377,379,380,381,382,383,384,385,386,387,389,390,391,392,393,397,398,399,400,401,402,403,404,405,406,407,408,409,410,413,414,415,416,417,418,419,420,421,423,424,425,426,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,455,458,460,463,469,470,474,478,481,485,487],distinct:[6,221,290,348,425],distinguish:[6,86,140,242,387,459],distort:364,distrbut:364,distribut:[],distro:[111,376,420,421],ditto:[8,11,12,14,15,16,17,18,115,213,453,458],div:8,divd:117,diverg:[3,12,39,293,318,462,481,488],divid:[3,6,16,41,91,112,117,126,128,141,162,163,173,184,191,203,204,206,211,217,274,316,323,328,348,356,358,388,424,431,449,469,477,486],divis:[6,239,369,397,407,457,460,478,486],dl_poli:[6,7],dlambda:159,dlammps_async_imd:233,dlammps_bigbig:[12,39],dlammps_ffmpeg:[3,12,190],dlammps_gzip:[3,12,188,190,319,460,461,465],dlammps_jpeg:[3,12,190],dlammps_longlong_to_long:12,dlammps_memalign:[12,16],dlammps_png:[3,12,190],dlammps_smallbig:12,dlammps_smallsmal:12,dlammps_xdr:[12,188],dlen:470,dlmp_intel_offload:[12,16],dlo:[59,187,217,279],dlopen:6,dlvo:[7,377,452],dm_lb:239,dmax:[308,354],dna:7,doc:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,22,37,40,42,55,57,59,63,66,68,75,87,90,93,102,104,105,106,107,109,111,112,114,117,119,141,144,145,158,160,162,165,166,167,173,184,188,189,190,191,192,194,195,196,201,202,203,204,205,206,207,208,209,218,228,236,237,247,252,253,257,258,262,269,270,271,272,279,282,293,305,308,311,312,313,322,326,329,331,333,335,343,347,356,357,358,363,364,365,368,376,378,379,385,386,388,393,394,396,397,410,411,412,415,417,420,421,422,432,441,442,444,446,448,449,458,460,461,462,463,465,468,469,470,477,478,486,487,488,489],docuement:425,dodgerblu:191,doe:[0,1,2,3,5,6,7,8,9,11,12,14,15,16,17,18,29,33,38,39,41,50,54,56,59,62,63,67,70,71,87,88,91,104,110,116,117,118,142,144,145,147,148,153,155,159,164,165,166,167,169,171,173,178,184,185,187,188,189,190,191,194,200,201,203,207,210,211,213,214,215,217,221,223,225,228,229,232,234,236,237,239,242,248,252,253,254,255,257,258,269,270,271,272,280,281,282,286,288,291,293,308,311,313,315,316,320,323,324,325,328,329,330,331,336,337,339,340,342,347,348,349,350,351,357,358,359,364,365,366,367,368,369,371,373,374,375,377,378,379,380,382,383,384,385,386,387,389,390,391,392,394,395,396,397,398,401,402,404,405,406,408,409,410,411,412,413,415,421,422,423,424,425,427,428,429,430,431,432,433,434,435,436,437,438,439,440,442,443,444,445,446,447,448,449,451,452,453,455,456,457,458,460,461,462,463,464,467,468,470,471,472,473,474,477,478,481,486,490],doegenomestolif:7,doesn:[3,7,8,12,165,188,201,207,208,305,357,359,363,365,378,386,396,423,424,442,444,445,446,449,460,462],dof:[3,8,112,144,145,158,203,293,487],dof_per_atom:[145,203],dof_per_chunk:[145,203],doff:[357,460],doi:[6,216],domain:[3,6,7,12,13,18,39,41,42,58,61,62,71,118,154,164,167,187,189,190,191,194,201,211,215,217,218,232,235,239,252,253,276,288,293,320,325,326,348,349,358,363,384,415,455,457,460,464,477],domin:[1,387,474],don:[0,8,11,12,13,116,168,197,223,237,282,329,410,431,458,460],donadio:312,done:[1,3,6,7,8,12,14,15,16,17,18,38,39,41,56,59,62,71,159,162,165,168,185,188,190,191,200,201,203,205,206,207,208,209,211,212,213,214,215,217,218,226,228,233,234,236,237,244,252,257,258,269,270,272,273,275,276,277,282,290,293,294,296,308,311,312,313,315,317,318,331,333,347,348,349,356,358,359,362,363,365,373,385,394,395,396,403,409,410,415,423,440,443,448,455,456,457,458,461,464,465,468,478,479,481,486,487],donor:393,dot:[141,161,197,223,231,251],doti:[369,421],doubl:[1,2,3,6,8,9,11,12,14,15,16,17,39,87,217,226,281,329,333,347,349,362,363,369,388,392,413,423,424,456,460,464,468,473,486,487],dover:200,down:[3,6,7,8,11,39,71,215,228,236,308,324,363,387,415,431,459,479],downhil:[354,355],download:[5,7,8,9,11,12,13,17,233,395,422],downsid:6,downward:290,dozen:[8,12,107,194,423,424],dpack_arrai:12,dpack_memcpi:12,dpack_point:12,dpd:[],dpde:245,dproduct:366,dr_ewald:[118,294],drag:[],dragforc:239,drai:[250,283],drain:[232,324,356],dramat:[59,187,212,213,214,215,217,252,308,311,312,349,363,415,431,457],drautz:369,draw:190,drawback:282,drawn:[188,190,191,229,455],drayleigh:[250,283],dreid:[],drfourth:105,drho:[113,364,385],drift:[6,103,105,229,230,236,237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113,end1i:113,end1x:113,end1z:113,end2i:113,end2x:113,end2z:113,end:[1,2,3,5,6,8,11,12,15,16,17,18,19,38,40,41,57,59,71,113,168,169,172,187,188,190,191,192,195,196,204,206,208,209,214,217,221,229,234,236,237,238,251,252,253,264,280,292,293,297,308,311,312,313,314,316,319,320,323,327,330,331,347,348,357,358,362,363,383,385,390,413,425,428,430,432,433,447,450,455,458,460,461,462,463,465,467,468,472,476,478,481,486,490],end_of_step:8,endbondtors:[3,172,178,460],endif:8,energet:[214,365,424],energi:[0,1,2,3,4,5,6,7,8,9,12,13,20,21,23,24,25,26,27,28,29,30,31,32,35,36,38,40,43,45,46,47,48,49,51,53,54,56,63,65,69,82,83,84,85,86,87,88,91,94,95,96,97,98,99,101,102,107,108,109,110,112,123,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,165,169,171,172,173,174,175,176,177,179,180,182,183,184,185,188,191,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,334,336,337,338,339,342,344,348,349,354,355,356,358,359,363,364,365,367,368,369,370,371,372,373,374,375,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,420,421,423,424,425,426,431,432,433,434,435,440,441,442,443,444,445,446,448,449,450,451,452,453,455,458,460,465,469,470,472,474,476,477,478,481,485,486,489],energy_compon:431,energy_update_freq:424,enforc:[6,57,58,104,187,188,189,190,192,194,201,214,217,252,273,275,285,293,296,333,348,399,457,486,487],enforce2d:[],eng:[11,65,69,108,188,226,331,333,378,412],eng_previ:333,engin:[200,217,278,297,317,385,411],engr:[423,424],enhanc:[196,200,455],enlarg:[59,190],enough:[3,40,61,86,165,166,168,211,237,279,283,288,293,321,325,326,329,359,363,379,419,460,464,465],enpub:385,enrti:[],ensembl:[],ensight:6,ensur:[3,6,140,188,201,205,215,228,229,252,298,319,349,369,384,407,442,449],enter:[57,155,388,413,449,474],enthalpi:[123,254,255,385,477,478,486],entir:[0,2,3,6,11,14,15,41,42,63,88,109,110,112,116,118,141,145,164,165,191,194,195,196,203,207,208,211,214,216,225,228,229,232,236,237,248,252,254,255,256,257,258,274,276,278,291,293,306,320,322,333,363,382,403,415,443,460,468,469],entireti:[397,448],entiti:[6,8,40,42,188,293],entri:[3,8,12,38,42,56,65,69,79,92,108,115,118,127,130,131,132,133,134,136,137,138,163,185,191,206,207,208,216,283,331,357,369,386,410,417,424,432,442,443,444,445,446,449,486],entropi:474,entry1:[38,56,191,376,443],entry2:191,entryn:191,enumer:[166,188],enumuer:6,env:363,environ:[1,3,6,11,12,16,17,18,190,230,235,274,363,364,369,376,378,386,387,421,444,457,471,486],epair:[107,191,389,393,423,424,478],epen:[423,424],epfl:[230,235],epp:382,epq:382,eps0:452,eps14:407,epsilon0:446,epsilon:[3,6,36,45,46,50,53,54,87,171,195,196,228,293,308,325,329,354,356,368,374,375,377,379,380,381,382,390,392,393,394,397,398,399,400,401,402,403,404,405,406,407,414,418,425,426,436,442,448,451,452,469,481,485],epsilon_0:453,epsilon_14:374,epsilon_:425,epsilon_d:380,epsilon_i:[390,415,425],epsilon_i_:425,epsilon_i_a:[390,425],epsilon_i_b:[390,425],epsilon_i_c:[390,425],epsilon_ij:415,epsilon_j:[390,415,425],epsilon_j_:425,epsilon_j_a:[390,425],epsilon_j_b:[390,425],epsilon_j_c:[390,425],epsilon_lj:425,epton:420,eqch:160,eqeq:[423,424],eqp:382,eqq:382,equal:[2,3,6,8,11,12,17,39,41,54,63,65,68,69,76,79,86,87,91,92,108,110,115,117,119,141,144,159,161,165,190,191,194,195,196,197,198,201,204,205,206,209,210,211,215,217,218,223,228,229,231,232,234,236,237,239,242,243,249,250,256,266,274,276,279,281,283,284,285,288,290,292,293,295,297,302,304,311,312,313,316,317,318,320,322,323,325,328,330,331,333,347,351,356,358,359,360,362,363,378,383,389,390,393,408,413,414,421,423,424,425,427,428,429,431,432,433,443,448,449,453,456,457,458,460,462,463,467,468,471,474,476,478,486,487],equat:[3,6,7,8,9,91,112,118,164,173,184,194,215,221,222,230,236,237,239,242,250,251,252,253,256,270,274,276,283,284,288,296,308,316,320,323,325,326,328,330,342,348,349,377,382,383,387,388,391,396,408,409,410,415,425,428,430,435,436,438,439,447,453,481],equi:253,equidist:251,equil:[3,284,352,467,490],equilater:470,equilibr:[3,4,5,6,7,9,59,91,165,194,201,204,214,215,228,250,252,253,270,271,283,284,285,286,316,317,318,323,378,379,423,424,456,470],equilibria:323,equilibribum:[212,213],equilibrium:[1,3,4,6,7,21,24,26,27,28,29,32,35,36,38,43,47,48,49,51,53,56,59,148,149,172,174,215,217,228,229,230,237,239,252,256,270,283,288,292,296,297,305,308,315,316,318,323,334,336,339,342,378,410,417,431,481],equilibrium_angl:8,equilibrium_dist:8,equilibrium_start:200,equival:[6,12,13,59,61,124,125,133,138,163,167,191,206,209,215,217,228,236,252,270,280,292,293,328,383,387,431,444,446,460,463,468,469,478,481],equlibrium:6,equliibr:[284,286],er3:164,eradiu:[40,113,387,460],eras:[295,317],erat:[217,409],erc:379,erfc:[379,399,415],erforc:113,erg:485,erhart:[201,385,444,446],ermscal:366,ernst:9,eror:3,eros:410,erose_form:410,erot:[],errata:[444,446],erratum:325,erron:3,error:[],erta:391,ervel:[113,460],escap:[218,481],especi:[8,11,16,153,165,194,201,211,228,283,288,291,292,363,457],espresso:[9,287],essenti:[8,11,12,27,88,128,146,147,148,151,152,153,154,155,157,174,204,256,275,324,349,365,379,399,446,465,478],essex:29,establish:[87,232],estim:[1,3,6,10,12,38,41,56,91,141,200,211,222,250,308,315,348,349,354,415,424,443,474,478],esu:485,esub:410,eta:[6,239,252,283,284,286,324,386,388,390,421,445,449,485],eta_dot:252,eta_ij:421,eta_ji:388,etag:[40,460],etail:478,etap:252,etap_dot:252,etc:[1,2,3,6,7,8,9,10,11,12,13,15,16,39,40,42,54,61,68,89,90,91,94,109,110,113,115,141,143,145,146,147,148,149,151,152,153,154,155,157,159,165,167,168,169,178,188,190,191,194,195,200,201,202,203,206,207,208,209,212,213,217,218,226,228,229,236,252,279,290,294,320,321,329,333,347,348,356,357,358,359,361,385,386,394,407,409,413,419,423,424,442,444,446,449,455,458,460,461,462,467,469,470,474,476,477,478,479,481,485,486,488,490],ethernet:18,etol:[356,358,455,474],etot0:283,etot:[6,94,96,97,110,141,151,191,221,237,250,283,477,478],eu2:164,eu3:164,euler:[356,358],eulerian:200,euqat:434,europhi:239,ev_tal:8,evalu:[2,3,9,11,12,38,56,71,87,88,91,107,117,140,142,145,155,163,165,188,190,191,195,196,197,198,200,202,203,204,205,206,207,208,209,210,217,223,229,231,232,234,235,236,237,275,281,284,295,298,302,311,312,313,322,325,328,330,331,333,348,349,354,356,363,413,415,421,427,429,431,443,455,456,458,462,463,465,467,468,469,470,474,476,478,486,487],evalut:[333,458],evan:[153,270],evanseck:[6,20,171,374,472],evapor:[],evaul:[8,356],evdwl:[107,423,424,478],even:[3,6,8,12,15,17,18,34,39,41,52,57,59,61,63,70,71,119,166,167,181,185,188,191,194,195,196,201,202,203,206,207,208,209,211,212,213,215,217,218,221,234,237,250,252,253,275,288,290,293,294,304,308,316,320,323,325,329,331,341,348,354,356,358,363,368,387,388,391,394,415,425,449,450,460,461,463,465,466,467,469,470,472,475,477,478,479,481,490],evenli:[3,41,141,185,211,239,397,450,460],event:[],eventu:[3,6,12,15,167,284,474],ever:[54,56,235,308],evera:[377,390,425,441],everi:[0,1,2,3,6,8,9,11,12,15,16,39,41,71,72,91,113,119,128,153,168,188,189,190,191,192,194,195,196,197,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,217,218,222,225,226,228,230,232,233,234,239,240,248,252,253,256,273,274,275,279,280,281,282,283,284,285,286,288,290,291,293,294,296,297,308,310,311,312,313,314,315,316,319,320,321,322,323,331,333,347,349,358,359,360,363,383,384,394,407,423,424,431,437,454,455,456,460,462,464,465,467,468,469,474,475,476,478,486,490],everyth:[8,107],everywher:[116,401],eviri:387,evolut:[230,239,276,455],evolv:[239,276,321],ewald:[2,3,5,6,7,8,12,88,110,118,141,321,348,349,356,370,372,373,379,382,387,399,403,418,426,441,443,462],ewald_disp:382,ewalddisp:3,exact:[22,41,44,71,122,159,168,173,211,214,229,230,236,237,238,279,288,289,308,320,335,348,376,462,467,474,486,488,490],exactli:[3,6,12,14,17,38,41,56,59,71,91,116,144,149,156,165,185,195,196,206,211,217,222,229,236,237,238,253,263,264,271,275,283,308,313,314,327,363,376,383,385,391,394,397,408,415,443,462,463,470,474,486],exager:481,examin:[6,8,9,17,214,275],examp:[458,486],exampl:[],exce:[3,6,16,17,18,41,58,71,167,203,207,208,211,215,217,222,225,252,275,299,300,308,356,363,460,486],exceed:[3,41,59,211,217,252,308,468],excel:387,except:[1,2,5,6,8,9,11,14,20,21,22,23,24,25,26,27,28,29,30,31,32,35,37,38,40,41,43,44,45,46,47,48,49,51,53,54,55,56,59,60,71,89,90,108,109,112,117,141,143,144,145,146,147,148,149,151,152,153,154,155,156,157,158,165,169,171,172,173,174,175,176,177,179,180,182,183,184,185,187,188,191,194,197,203,204,206,210,211,215,217,224,227,228,231,234,236,238,252,253,254,255,256,257,258,259,263,264,267,269,270,271,272,276,285,286,293,295,296,305,308,311,313,314,320,324,328,331,333,334,335,336,337,338,339,342,343,344,348,349,351,353,357,358,359,361,362,363,364,365,367,370,371,372,373,374,375,376,377,378,379,381,382,383,385,386,387,388,389,390,391,392,393,394,397,399,400,401,402,403,404,405,406,407,408,409,411,416,417,418,420,423,424,425,426,433,441,442,443,444,445,446,448,449,451,452,453,455,457,458,460,462,463,465,468,469,470,471,472,474,478,481,485,486,487,489],excess:[205,387],exchang:[2,3,6,8,9,61,62,194,200,201,228,236,285,293,316,320,323,348,363,387,475],exchange:348,excit:[9,387],exclud:[3,6,9,12,16,17,63,71,112,140,145,152,153,169,188,203,207,212,213,240,248,278,291,293,315,326,331,356,357,359,371,391,394,408,409,415,440,472],exclus:[1,3,9,12,16,87,363,378,413,415,469,479],excurs:455,exectubl:12,execut:[1,2,3,4,6,8,11,12,17,60,166,190,233,287,333,347,350,362,456,458,468,471,474,486],exempl:431,exemplari:229,exemplifi:387,exert:[6,234,237,288,327,328,329,349],exhaust:[200,362,486],exhibit:[252,355,387,469],exist:[3,6,7,8,11,12,13,16,37,55,59,68,70,122,165,166,184,189,190,191,194,199,210,213,215,218,228,278,279,281,331,334,336,337,339,343,352,357,363,394,423,450,456,458,460,461,462,471,472,473,486,487,488],exit:[2,3,11,12,41,57,188,211,347,362,458,459,468,477,486],exlanatori:3,exp:[],expand:[],expans:[12,140,188,471,486],expect:[1,3,8,12,13,14,15,16,17,18,19,41,42,71,102,146,157,163,185,211,223,228,230,249,274,280,282,283,288,293,331,349,359,376,410,413,415,455,458,460,462,465,469,474,486],expens:[6,10,71,191,274,278,293,320,331,348,349,359,363,458],experi:[6,13,15,17,210,218,233,242,251,280,292,293,354,358,383,415,469,474],experienc:[6,12,241,242],experiment:[228,348,363,474],expert:12,expertis:7,explain:[1,3,6,8,9,11,12,16,18,41,59,63,65,68,69,71,72,73,76,77,79,86,92,145,153,185,188,190,191,194,203,204,209,211,213,215,217,252,274,282,293,305,331,333,347,348,351,357,358,362,368,385,397,431,433,448,458,461,462,465,467,470,481,486,490],explan:[3,6,59,113,140,188,203,251,274,394,454,457,458,460,469],explanatori:[3,8,117,188,202,203,206,207,208,293,357,457,486],explantori:[3,289],explic:414,explicit:[6,9,11,22,44,77,87,113,116,159,173,195,196,217,299,300,335,353,365,366,369,374,376,385,387,398,408,447,454,457,461,464],explicitli:[3,6,8,12,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,43,45,46,47,48,49,51,53,54,56,71,109,112,143,152,155,163,165,171,172,174,175,176,177,179,180,182,183,185,188,191,197,207,210,217,224,227,229,231,236,252,254,255,256,257,258,259,267,269,270,272,282,283,285,293,295,296,311,313,314,320,324,328,334,336,337,338,339,342,344,357,363,364,365,367,370,371,372,373,374,375,376,377,378,379,380,382,383,384,385,386,388,389,390,391,392,393,394,397,398,399,400,401,402,403,404,405,406,407,408,411,413,415,416,417,418,420,425,426,433,434,435,436,437,438,439,441,442,443,444,445,446,447,448,449,451,452,453,460,462,469,470,472,473,479,481],explictli:[16,473],exploit:[9,15,17,276],explor:[118,164],expon:[3,284,286,385,390,393,407,414,426],exponenti:[87,421,442,449,453,474,486],expos:11,exposit:[200,383,384],express:[6,140,151,165,195,196,215,249,274,284,320,326,333,369,385,387,401,410,431,432,441,486],expressiont:369,extend:[],extens:[3,6,9,17,44,45,46,53,55,63,82,83,84,87,88,91,94,97,98,107,109,117,119,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,194,197,198,201,209,210,216,219,223,226,227,228,230,231,232,234,236,238,250,252,256,264,274,275,291,292,293,295,297,302,305,307,311,312,313,314,315,317,318,320,322,325,329,330,390,410,413,424,425,432,477,478],extent:[1,3,41,45,57,71,163,167,188,199,207,211,234,327,330,348,351,365,427,429,443,457,460,463],exterior:[3,6,329],extern:[],extra:[3,6,8,12,16,17,40,41,46,61,71,102,109,110,112,118,141,143,144,146,148,151,152,153,154,155,157,158,164,165,166,167,171,191,206,211,213,252,281,282,283,293,308,356,357,360,361,382,391,394,397,410,415,457,458,460,463,472,481,486],extract:[3,6,11,13,36,63,87,107,115,117,119,195,196,286,358,379,388,410,432,458,465,477],extract_atom:11,extract_comput:[11,458],extract_fix:11,extract_glob:11,extract_vari:11,extramak:[12,15],extrapol:1,extrem:[1,3,6,17,58,190,205,215,217,252,318,387,445,481],extrema:407,extrins:200,f77:[5,7,12],f90:[5,7,12],f_1:6,f_5:[161,322],f_a:[444,445,446],f_ave:117,f_c:445,f_f:446,f_fix_id:283,f_harm:318,f_i:421,f_id:[6,71,117,119,188,194,202,203,204,205,206,207,208,209,247,310,322,478,486],f_ij:421,f_indent:209,f_int:317,f_jj:91,f_k:421,f_langevin:320,f_max:[283,288],f_msst:250,f_r:[237,444,445,446],f_sigma:369,f_solid:318,f_ss:6,f_temp:237,face:[3,6,57,59,71,153,163,167,199,207,208,325,327,328,329,330,351,390,410,425,460,463],face_threshold:163,facet:163,facil:[0,12],facilit:[6,13],fact:[6,8,16,230,308,318,391,431,472],factor:[1,3,6,12,18,24,28,32,35,36,39,41,46,47,57,58,59,87,91,102,108,115,116,118,140,159,164,167,171,182,188,190,191,195,196,204,211,215,217,218,228,233,236,238,239,250,252,253,256,276,280,292,296,298,300,308,312,316,323,324,325,329,339,349,351,357,363,365,366,369,370,372,374,379,380,381,383,387,391,394,398,399,410,413,415,417,418,424,426,433,442,447,457,460,463,464,469,472,474,475,478,481,485,486],factori:[3,458],factoriz:348,fail:[3,11,12,59,169,215,218,348,356,358,381,424,458],failur:[121,428,459,486],fairli:[11,415,469,474],faken:73,falcon:233,fall:[3,6,191,206,279,458,486],fals:[86,331,333,431,486],fame:8,famili:[449,457],familiar:[0,11],fan:421,far:[3,6,12,17,57,59,61,86,188,191,192,211,212,213,215,218,252,274,292,293,308,325,336,339,354,358,359,448,458,460,465,478],farago:236,farrel:[444,446],farther:188,fashion:[6,8,41,71,165,191,194,195,196,201,207,211,213,218,228,230,234,249,250,252,254,255,256,257,258,266,269,270,271,272,282,283,285,293,297,301,307,310,318,320,324,325,326,328,330,358,394,408,463,472,486,489],fasolino:396,fast:[6,7,9,12,13,17,39,188,261,283,321,348,349,371,408,409,413,441,443,462,467,469,478,487,490],faster:[1,6,9,10,11,12,14,15,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,41,43,45,46,47,48,49,51,53,54,56,61,63,105,109,112,143,152,171,172,174,175,176,177,179,180,182,183,185,188,191,194,197,210,211,217,224,227,231,235,236,252,254,255,256,257,258,259,267,269,270,272,280,284,285,293,295,296,308,311,313,315,317,320,324,328,334,336,337,338,339,342,344,348,349,360,361,363,364,365,367,369,370,371,372,373,374,375,376,377,378,379,382,383,385,386,388,389,390,391,392,393,394,397,399,400,401,402,403,404,405,406,407,408,411,416,417,418,420,425,426,433,441,442,443,444,445,446,448,449,451,452,453,455,469,473,481],fastest:[1,6,14,17,153,207,320,321,363,457],fatal:[3,477],fault:[70,424],faulti:12,fava:390,favor:214,favorit:7,fbmc:315,fcc:[],fcm:[266,486],fdirect:221,fdotr:395,fdti:87,fe2:164,fe3:164,fe_md_boundari:200,featu:8,featur:[],fecr:385,feedback:[7,233],feel:[7,233,234,242,274,329,331,358,415],felling:412,felt:329,femtosecond:485,fene:[],fennel:[379,399],fep:[],ferguson:[6,171,472],fermi:[1,12,15,151,363,446],fermion:[9,387],ferrand:[9,13],few:[1,3,4,5,6,7,9,10,11,12,13,14,18,39,192,202,203,204,206,207,208,209,237,252,279,282,284,296,322,348,356,357,358,365,431,457,460,465,469,471,479,486,488],fewer:[1,3,11,15,16,61,242,469],fewest:3,fextern:226,feynman:276,fff:458,ffield:[378,388,423,424,431],ffmpeg:[3,12,190],ffplai:190,fft:[1,3,7,12,14,15,88,109,110,141,275,348,349,469],fft_inc:[12,349],fft_lib:12,fft_path:12,fftbench:[348,479],fftw2:12,fftw3:12,fftw:[11,12],fhg:[7,9],ficiti:440,fictiti:[6,197,198,223,226,230,276,292,379,399,403,440],field1:[461,465],field2:461,field:[],fifth:[305,417],figur:[1,3,8,11,12,283,457,458],fij:382,file0:274,file1:[11,13,274,319,333,357,465,467,471],file2:[11,13,319,333,357,465,467,471],file:[],file_from:189,filen:357,filenam:[3,12,13,38,41,56,185,188,190,191,192,200,203,204,205,206,207,208,209,211,216,274,278,281,284,285,286,289,290,293,294,319,320,345,346,347,357,358,364,365,369,379,385,386,388,396,410,411,412,417,421,422,423,424,431,432,442,443,444,445,446,449,456,457,458,461,462,467,471,478,486,488,489,490],filennam:467,filep:[3,188,191,462,467,490],filepo:290,fill:[7,9,165,190,279,320,351,359,369,413,424,463],filter:[191,200],final_integr:8,final_integrate_respa:8,finchham:[6,147,381],find:[0,3,4,6,7,8,11,12,13,14,16,38,39,56,61,71,73,87,117,168,185,192,201,214,215,225,228,251,274,280,288,292,354,356,358,359,379,394,399,403,410,431,441,443,481,486],find_custom:8,fine:[16,17,169,197,223,318,359,363,486],finer:[140,165,486],finest:348,finger:[165,187,249,463],finish:[6,11,41,211,333,345,347,348,360,362,363,448,465,486,487],finit:[],finni:[7,385,441],finvers:221,fiorin:[9,216],fire:[354,355,356,358,474],firebrick:191,first:[0,1,2,3,5,6,8,9,11,12,14,15,16,17,21,38,39,41,42,45,46,54,56,57,59,61,62,71,81,88,91,103,104,105,112,116,117,127,130,133,134,138,141,150,153,159,161,163,164,166,167,168,172,185,188,189,190,191,192,194,195,203,204,206,207,208,209,211,214,217,228,229,234,239,249,250,251,252,274,276,281,282,283,285,290,293,296,297,305,306,308,309,310,317,318,319,320,322,326,331,333,334,340,351,356,357,358,359,362,363,364,365,368,369,370,372,374,376,378,379,385,387,388,391,392,394,395,396,398,399,403,408,409,410,412,413,415,417,421,423,424,431,432,440,442,443,444,445,446,449,453,455,456,457,458,460,461,462,465,467,469,472,473,474,477,478,481,486,487,488,490],fischer:[6,9,19,20,171,374,472],fit:[3,6,9,12,38,56,185,292,308,365,369,396,410,415,436,443,445,468,486],five:[73,151,283,357,369,411,460,474],fix:[],fix_adapt:[159,196,407],fix_atom_swap:[],fix_bal:62,fix_deposit:[3,201,279],fix_evapor:201,fix_flux:200,fix_gcmc:[201,357],fix_gl:230,fix_gld:230,fix_grav:279,fix_id:[3,215,250,252,254,255,256,257,258,280,283],fix_modifi:[],fix_mov:[187,326],fix_nh:8,fix_npt:230,fix_nvt:[201,228],fix_poem:[3,6],fix_pour:[3,218],fix_qbmsst:9,fix_qeq:[3,378],fix_rattl:296,fix_reax_bond:423,fix_rigid:[242,368],fix_saed_vtk:294,fix_setforc:8,fix_shak:296,fix_srd:3,fix_styl:256,fix_temp_rescal:314,fixedpoint:[215,252],fixextern:226,fixid:200,fji:382,flag1:[220,361],flag2:[220,361],flag:[3,8,11,12,14,15,16,17,40,66,74,75,81,86,89,90,93,103,104,106,118,160,164,168,188,190,191,192,209,214,216,220,233,236,240,242,248,249,275,282,293,305,307,308,315,319,328,331,346,349,357,361,362,363,365,393,398,410,413,440,455,457,458,460,461,462,464,465,466,470,486],flag_buck:373,flag_coul:[373,382,403],flag_lj:[382,403],flagfld:[371,408,409],flaghi:[3,371,408,409],flaglog:[371,408,409],flagn:220,flagvf:[371,408,409],flat:[6,320,325,326,330],flavor:[2,7,12],fld:[9,325,371,408,409],flen:366,flex_press:366,flexibl:[3,6,8,166,190,203,207,216,230,253,316,323,387,445,478],flip:[3,6,217,252,327,328],floor:486,flop:12,floralwhit:191,flow:[],fluctuat:[6,64,87,215,228,229,236,239,252,256,274,275,318,320,342],fluid:[],fluid_veloc:243,flush:[3,191,477],flux:[],flv:190,fly:[7,9,12,41,190,194,200,205,218,221,293,296,321,369,413,478,481],fmackai:9,fmag:219,fmass:276,fmax:[356,478],fmomentum:221,fmsec:[2,191,236,237,249,252,280,293,311,312,469,480,485,487],fname:347,fno:[12,16],fnorm:[356,478],fnpt:221,fnvt:221,foce:394,fock:366,focu:296,fogarti:[9,286,424],foil:[140,274,432],fold:[306,469],folk:7,follow:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,20,23,24,25,26,27,28,29,30,31,32,35,36,38,41,42,43,45,46,47,48,49,51,53,54,56,59,63,64,70,71,73,91,96,97,113,116,117,119,140,141,144,145,151,153,158,161,163,165,166,171,174,175,176,177,179,180,182,183,185,188,189,190,191,194,200,201,202,203,204,205,206,207,208,209,211,216,217,218,221,222,226,228,229,230,233,235,236,237,239,242,250,252,256,257,258,269,270,272,275,276,278,281,282,283,284,286,288,290,292,293,294,296,310,311,312,313,316,317,318,319,320,322,323,331,332,336,337,338,339,342,344,346,351,353,356,357,358,363,364,365,366,367,368,369,370,371,372,373,374,375,377,378,379,380,381,382,383,384,385,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,414,415,416,417,418,420,421,422,423,424,425,426,428,430,431,432,433,434,435,436,437,438,439,440,442,443,444,445,446,447,448,449,451,452,453,455,457,458,460,461,462,463,465,467,468,469,472,474,475,476,481,486,487,489],foo:[4,8,11,12,188,190,226,458,471,486],foot:6,footprint:[12,363],fopenmp:[12,16,18],forc:[],force_uvm:17,forceatom:242,forcefield:[292,393],forcegroup:239,forcezero:354,ford:382,forestgreen:191,forev:71,forget:[237,481],forgiv:252,fork:[12,188],form:[2,3,6,8,12,19,22,44,54,63,66,74,75,77,81,87,89,90,93,103,104,106,116,140,141,159,160,169,173,191,194,195,196,213,229,230,236,238,242,249,270,275,286,288,292,293,320,325,329,334,335,342,353,355,357,358,365,366,369,376,385,387,389,393,394,398,410,412,413,417,418,421,423,424,425,431,432,433,441,443,444,445,446,452,454,457,458,460,465,470,477,481,486],formal:[6,78,80,91,229,230,236,252,276,308,316,431],format:[2,3,6,7,8,9,12,13,22,38,41,44,56,68,77,173,185,188,189,190,191,192,203,206,207,208,209,211,213,275,278,282,284,286,289,293,294,304,319,320,331,332,335,353,357,358,364,365,369,376,385,388,398,410,412,422,423,424,426,432,443,449,450,457,458,460,461,462,465,476,477,478,486,488],former:[6,12,16,39,41,191,211,320,324,369,371,466,472,486],formerli:[7,13],formul:[1,40,64,141,197,223,236,252,270,284,286,292,296,319,348,365,369,385,387,390,410,420],formula:[2,3,6,7,13,21,22,37,44,54,55,70,73,87,89,90,91,94,96,97,106,112,118,141,143,144,145,146,147,148,149,151,152,153,154,155,156,157,158,164,165,170,172,173,184,188,195,196,197,198,203,204,205,206,209,210,217,223,231,232,234,236,237,249,274,275,281,290,295,302,306,308,311,312,313,322,325,328,330,331,333,334,335,337,343,351,357,365,366,368,369,374,375,376,377,382,383,385,386,390,391,392,393,395,398,399,401,402,403,405,406,408,409,410,414,415,416,425,426,433,441,442,444,445,446,449,451,452,456,460,463,470,477,478,485,486,487],forth:[1,6,11,12,13,14,15,362,458,463,467],fortran:[3,6,9,11,12,13,226,385,394,410,423,424],fortun:8,forward:[3,8,87,347,358,363],foster:[369,420,421],foul:168,found:[3,6,9,12,73,159,188,214,216,228,233,239,275,315,321,333,347,359,376,379,382,455,461,462,477],four:[6,11,54,81,103,104,140,161,250,320,342,357,358,413,455],fourier:[],fourth:[6,105,292,305,315,374,417,431],fox:[6,118,171,439,472],fphi:[38,56,443],fpic:12,fplo:[38,56,443],fprime:443,fqdn:235,fqq:382,frac:[221,237,447,481],fraction:[1,3,6,8,12,16,39,41,80,109,141,168,187,190,191,201,212,213,214,215,250,279,283,290,291,308,313,314,351,358,363,369,371,391,408,409,465,470],fragment:[42,233,290],frame:[83,140,191,200,250,283,327,390],framer:[190,191],framework:[5,230,364,432],franc:9,fraunhof:9,free:[5,6,7,9,13,29,60,63,70,87,159,196,274,308,317,318,319,320,355,358,366,387,407,413,421,452,457],freedom:[3,6,8,94,96,97,99,101,102,112,143,144,145,146,147,148,149,150,151,152,153,154,155,157,158,203,214,221,228,230,236,237,242,252,253,256,257,258,269,270,272,276,278,293,296,311,312,313,318,356,382,478,481,487],freeli:[0,6,7,12,144,158,163,190],freez:[],frenkel:[228,318],freq:199,frequenc:[3,6,16,39,191,205,264,275,276,283,288,346,383,387,424,431,455,469,474,486,489],frequent:[3,64,67,70,72,73,77,88,140,191,212,213,225,316,323,415,467],fri:[250,283],friction:[4,5,6,10,42,194,230,236,283,288,293,320,324,326,391,470],friedrich:298,from:[],front:[250,283,327],frontend:[190,287],frozen:[6,112,169,227,229,237,359,389],fs2:[6,91],fscale:233,fstr:486,fstring:458,ftol:[356,358,455,474],fuchsia:191,fuction:379,fudg:296,fugac:228,fugacity_coeff:228,fulfil:6,full:[1,2,6,9,12,17,38,39,40,91,190,204,205,216,239,274,348,349,363,369,385,387,388,390,447,460,462,467,468,472,474,479,481,489],full_energi:[3,228],fuller:356,fulli:[3,6,9,78,230,235,274,356,358,379,421,422,488],fulton:385,fumi:370,func:[458,486],funcfl:385,functino:[],functionaliri:216,fund:[0,7],fundament:[308,485],funnel_flow:304,funrol:413,further:[3,6,8,12,13,61,63,71,86,105,107,116,190,191,194,203,206,207,208,209,212,218,222,239,243,276,284,294,298,308,320,322,331,349,354,356,357,358,359,364,368,378,413,431,455,474,475,486],furthermor:[27,174,387],furthest:61,futher:3,futur:[],g_ewald:3,g_ewald_6:3,g_ewald_disp:3,g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ermut:[12,386,442,444,446,449],perpendicular:[6,144,190,217,234,244,249,251,274,277,301,325,326,355,460],perram:[349,390],persepct:190,persist:[3,8,71,226,293,363,457,458,466,486],person:9,persp:[3,190],perspect:190,pertain:[376,441],perturb:[9,13,70,87,248,291,325,328,330,465],peru:191,peskin:239,pessimist:349,petersen:[308,349],pettifor:[369,441],pettifor_1:369,pettifor_2:369,pettifor_3:369,pfactor:190,pforc:458,phantom:233,pharmaceut:7,phase:[3,12,16,252,315,323,369,399,445,457],phd:422,phenol:481,phenomena:387,phi0:[183,292],phi1:172,phi2:[172,386,442],phi3:[172,386,442],phi:[1,3,4,7,9,12,16,17,79,140,184,185,190,231,275,292,337,363,364,369,385,388,410,411,412,473],phi_ij:[369,388,421],philadelphia:9,phillip:[237,383,481],phillpot:[285,378,379,431],philosoph:385,philosophi:[6,7,235],phonon:[],phophor:432,phosphid:432,phy:[6,7,13,20,21,25,39,43,45,46,64,70,73,87,88,110,112,140,141,147,153,171,172,182,189,201,205,215,216,221,229,230,235,236,237,238,239,250,251,252,253,256,270,271,275,276,280,283,285,288,293,296,297,308,311,312,315,316,317,318,320,323,325,334,342,344,348,349,355,358,365,369,370,374,375,377,378,379,380,381,382,383,385,386,387,389,390,391,392,393,396,399,401,403,404,407,408,409,410,412,414,415,418,420,421,425,431,432,440,442,443,444,445,446,447,449,455,469,472,474,481],physic:[3,6,9,12,14,16,17,18,40,53,59,120,147,159,200,217,230,236,238,239,241,242,243,250,275,284,286,319,320,349,351,358,363,365,367,373,377,385,393,394,413,422,423,424,427,435,436,438,439,455,457,469,470,475,485],physica:[408,409],physik:[7,9],pic:9,picki:8,picocoulomb:485,picogram:485,picosecond:[191,217,478,485],picosend:387,pictur:7,piec:[3,11,140,191,252,467,490],pierr:9,pieter:13,pimd:[],pin:16,pink:191,pipe:[6,188,190],pipelin:[3,6],pisarev:320,pishevar:383,piston:[],pitera:6,pixel:190,pizza:[4,6,7,11,13,41,188,190,211],pjintv:13,pka:320,place:[3,6,7,9,11,12,33,41,50,71,87,159,165,169,178,185,188,190,191,193,194,195,196,213,214,217,228,229,230,232,235,236,237,238,240,242,243,252,257,258,269,272,279,282,291,293,311,312,313,320,325,328,330,347,376,393,441,448,457,458,461,468,470,478,486],placehold:[33,178,364,365,378,385,388,395,396,410,411,412,417,421,423,424,432,440,442,444,445,446,449],placement:[351,399],plai:[190,315],plain:[9,407,458],plan:[3,5,6,17,167,460],planar:[6,40,42,234,274,326,342,344],planck:[228,276],plane:[3,6,9,41,42,57,59,67,71,190,194,200,207,211,231,234,244,274,277,287,305,307,320,326,334,336,337,338,339,344,351,409,448,463,470],planeforc:[],plasma:[9,88,253,320,387],plastic:[],plastic_strain:121,plastic_strain_r:124,platform:[1,3,7,9,12,13,15,17,188,190,192,462,467,490],plath:[6,91,194,316,323],player:190,pleas:[0,3,7,11,12,13,200,230,239,243,275,278,289,315,331,386,388,420,428,430,431],plen:366,plimpton:[0,5,7,70,112,141,214,274,308,391,420],plo:29,plog:[3,12,469],ploop:[252,253,256],plot:[7,11,13,283,405,407,443,450],plu:[3,11,12,39,59,68,96,168,191,210,215,217,218,256,293,360,387],plug:9,plugin:[9,13,192,461],plum:191,pm3:164,pmb:[],pme:349,pmf:[216,297,305],png:[3,12,188,190],pni:190,poariz:6,poem:[],point1:460,point2:460,point3:460,point:[],point_data:294,pointer:[3,7,8,11,226,458],pois:485,poiseuil:[4,197,231],poisson:[59,217,349,391],poisson_solv:200,polak:355,polar:[6,7,140,147,164,200,220,378,379,399,447,481],polar_off:378,polar_on:378,polariz:[],poli:[],politano:[9,431],pollock:[7,349],polya:331,polybond:13,polychain:293,polydispers:[3,357,371,377,391,408,409,441,452],polygon:[6,163],polym:[],polymer:7,polymorph:[],polynomi:[9,38,56,185,385,405,415,431,436,443],polytechn:278,poor:[16,17,41,211,270,271,296,363,405],poorli:[355,356],pop:[3,8],popen:12,popul:[12,288,351,384,460],popular:[12,188,386],pore:305,poros:168,porou:[239,242],port:[233,235],portabl:[7,9,12,188,189,216,423,462],portion:[1,3,9,11,12,15,16,41,54,71,88,91,107,108,110,113,141,142,155,188,191,202,203,206,207,208,209,211,215,225,239,252,254,255,257,258,285,290,291,293,294,333,347,359,363,370,372,373,374,375,379,380,382,383,387,389,390,392,393,399,403,407,418,425,426,446,450,459,460,465,469,470,479,486],poschel:391,posfreq:290,posit:[3,6,14,27,39,40,41,42,46,57,59,70,71,81,89,90,103,104,108,117,118,122,140,141,148,163,164,165,167,168,169,174,176,185,187,189,190,191,194,195,197,199,201,202,203,206,207,208,211,212,213,214,215,216,217,218,221,223,228,229,230,231,233,234,236,237,238,239,241,242,245,246,249,250,252,253,254,255,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,274,275,276,278,279,280,283,284,288,290,291,293,296,297,301,304,305,307,308,310,311,312,313,315,317,318,319,320,323,325,326,327,328,329,330,331,334,348,351,358,365,366,368,371,383,384,387,389,397,402,424,431,440,443,448,455,460,463,470,481,486,487],posix:233,posix_memalign:12,possibl:[1,3,6,8,9,11,12,15,38,40,41,55,59,63,70,71,87,113,115,140,141,144,158,187,188,189,191,194,196,200,201,207,211,212,213,214,218,220,230,237,274,287,288,290,293,304,308,310,320,321,338,347,349,356,359,360,363,384,393,410,424,428,430,431,443,449,458,464,473,474,475,47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Documentation","5. Accelerating LAMMPS performance","3. Commands","12. Errors","7. Example problems","13. Future and history","6. How-to discussions","1. Introduction","10. Modifying &amp; extending LAMMPS","4. Packages","8. Performance &amp; scalability","11. Python interface to LAMMPS","2. Getting Started","9. Additional tools","5.USER-CUDA package","5.GPU package","5.USER-INTEL package","5.KOKKOS package","5.USER-OMP package","5.OPT package","angle_style charmm command","angle_style class2 command","angle_coeff command","angle_style cosine command","angle_style cosine/delta command","angle_style cosine/periodic command","angle_style cosine/shift command","angle_style cosine/shift/exp command","angle_style cosine/squared command","angle_style dipole command","angle_style fourier command","angle_style fourier/simple command","angle_style harmonic command","angle_style hybrid command","angle_style none command","angle_style quartic command","angle_style sdk command","angle_style command","angle_style table command","atom_modify command","atom_style command","balance command","Body particles","bond_style class2 command","bond_coeff command","bond_style fene command","bond_style fene/expand command","bond_style harmonic command","bond_style harmonic/shift command","bond_style harmonic/shift/cut command","bond_style hybrid command","bond_style morse command","bond_style none command","bond_style nonlinear command","bond_style quartic command","bond_style command","bond_style table command","boundary command","box command","change_box command","clear command","comm_modify command","comm_style command","compute command","compute ackland/atom command","compute angle/local command","compute angmom/chunk command","compute basal/atom command","compute body/local command","compute bond/local command","compute centro/atom command","compute chunk/atom command","compute cluster/atom command","compute cna/atom command","compute com command","compute com/chunk command","compute contact/atom command","compute coord/atom command","compute damage/atom command","compute dihedral/local command","compute dilatation/atom command","compute displace/atom command","compute erotate/asphere command","compute erotate/rigid command","compute erotate/sphere command","compute erotate/sphere/atom command","compute event/displace command","compute fep command","compute group/group command","compute gyration command","compute gyration/chunk command","compute heat/flux command","compute improper/local command","compute inertia/chunk command","compute ke command","compute ke/atom command","compute ke/atom/eff command","compute ke/eff command","compute ke/rigid command","compute meso_e/atom command","compute meso_rho/atom command","compute meso_t/atom command","compute_modify command","compute msd command","compute msd/chunk command","compute msd/nongauss command","compute omega/chunk command","compute pair command","compute pair/local command","compute pe command","compute pe/atom command","compute plasticity/atom command","compute pressure command","compute property/atom command","compute property/chunk command","compute property/local command","compute rdf command","compute reduce command","compute saed command","compute slice command","compute smd/contact_radius command","compute smd/damage command","compute smd/hourglass_error command","compute smd/internal_energy command","compute smd/plastic_strain command","compute smd/plastic_strain_rate command","compute smd/rho command","compute smd/tlsph_defgrad command","compute smd/tlsph_dt command","compute smd/tlsph_num_neighs command","compute smd/tlsph_shape command","compute smd/tlsph_strain command","compute smd/tlsph_strain_rate command","compute smd/tlsph_stress command","compute smd/triangle_mesh_vertices","compute smd/ulsph_num_neighs command","compute smd/ulsph_strain command","compute smd/ulsph_strain_rate command","compute smd/ulsph_stress command","compute smd/vol command","compute sna/atom command","compute stress/atom command","compute force/tally command","compute temp command","compute temp/asphere command","compute temp/chunk command","compute temp/com command","compute temp/cs command","compute temp/deform command","compute temp/deform/eff command","compute temp/drude command","compute temp/eff command","compute temp/partial command","compute temp/profile command","compute temp/ramp command","compute temp/region command","compute temp/region/eff command","compute temp/rotate command","compute temp/sphere command","compute ti command","compute torque/chunk command","compute vacf command","compute vcm/chunk command","compute voronoi/atom command","compute xrd command","create_atoms command","create_bonds command","create_box command","delete_atoms command","delete_bonds command","dielectric command","dihedral_style charmm command","dihedral_style class2 command","dihedral_coeff command","dihedral_style cosine/shift/exp command","dihedral_style fourier command","dihedral_style harmonic command","dihedral_style helix command","dihedral_style hybrid command","dihedral_style multi/harmonic command","dihedral_style nharmonic command","dihedral_style none command","dihedral_style opls command","dihedral_style quadratic command","dihedral_style command","dihedral_style table command","dimension command","displace_atoms command","dump command","dump h5md command","dump image command","dump_modify command","dump molfile command","echo command","fix command","fix adapt command","fix adapt/fep command","fix addforce command","fix addtorque command","fix append/atoms command","fix atc command","fix atom/swap command","fix ave/atom command","fix ave/chunk command","fix ave/correlate command","fix ave/correlate/long command","fix ave/histo command","fix ave/spatial command","fix ave/spatial/sphere command","fix ave/time command","fix aveforce command","fix balance command","fix bond/break command","fix bond/create command","fix bond/swap command","fix box/relax command","fix colvars command","fix deform command","fix deposit command","fix drag command","fix drude command","fix drude/transform/direct command","fix dt/reset command","fix efield command","fix enforce2d command","fix evaporate command","fix external command","fix freeze command","fix gcmc command","fix gld command","fix gle command","fix gravity command","fix heat command","fix imd command","fix indent command","fix ipi command","fix langevin command","fix langevin/drude command","fix langevin/eff command","fix lb/fluid command","fix lb/momentum command","fix lb/pc command","fix lb/rigid/pc/sphere command","fix lb/viscous command","fix lineforce command","fix meso command","fix meso/stationary command","fix_modify command","fix momentum command","fix move command","fix msst command","fix neb command","fix nvt command","fix nvt/eff command","fix nph/asphere command","fix nph/sphere command","fix nphug command","fix npt/asphere command","fix npt/sphere command","fix nve command","fix nve/asphere command","fix nve/asphere/noforce command","fix nve/body command","fix nve/eff command","fix nve/limit command","fix nve/line command","fix nve/noforce command","fix nve/sphere command","fix nve/tri command","fix nvt/asphere command","fix nvt/sllod command","fix nvt/sllod/eff command","fix nvt/sphere command","fix oneway command","fix orient/fcc command","fix phonon command","fix pimd command","fix planeforce command","fix poems","fix pour command","fix press/berendsen command","fix print command","fix property/atom command","fix qbmsst command","fix qeq/point command","fix qeq/comb command","fix qeq/reax command","fix qmmm command","fix qtb command","fix reax/bonds command","fix reax/c/species command","fix recenter command","fix restrain command","fix rigid command","fix saed/vtk command","fix setforce command","fix shake command","fix smd command","fix smd/adjust_dt command","fix smd/integrate_tlsph command","fix smd/integrate_ulsph command","fix smd/move_tri_surf command","fix smd/setvel command","&lt;no title&gt;","fix smd/wall_surface command","fix spring command","fix spring/rg command","fix spring/self command","fix srd command","fix store/force command","fix store/state command","fix temp/berendsen command","fix temp/csvr command","fix temp/rescale command","fix temp/rescale/eff command","fix tfmc command","fix thermal/conductivity command","fix ti/rs command","fix ti/spring command","fix tmd command","fix ttm command","fix tune/kspace command","fix vector command","fix viscosity command","fix viscous command","fix wall/lj93 command","fix wall/gran command","fix wall/piston command","fix wall/reflect command","fix wall/region command","fix wall/srd command","group command","group2ndx command","if command","improper_style class2 command","improper_coeff command","improper_style cossq command","improper_style cvff command","improper_style fourier command","improper_style harmonic command","improper_style hybrid command","improper_style none command","improper_style ring command","improper_style command","improper_style umbrella command","include command","info command","jump command","kspace_modify command","kspace_style command","label command","lattice command","log command","mass command","min_modify command","min_style command","minimize command","molecule command","neb command","neigh_modify command","neighbor command","newton command","next command","package command","pair_style adp command","pair_style airebo command","pair_style awpmd/cut command","pair_style beck command","pair_style body command","pair_style bop command","pair_style born command","pair_style brownian command","pair_style buck command","pair_style buck/long/coul/long command","pair_style lj/charmm/coul/charmm command","pair_style lj/class2 command","pair_coeff command","pair_style colloid command","pair_style comb command","pair_style coul/cut command","pair_style coul/diel command","pair_style born/coul/long/cs command","pair_style lj/cut/dipole/cut command","pair_style dpd command","pair_style dsmc command","pair_style eam command","pair_style edip command","pair_style eff/cut command","pair_style eim command","pair_style gauss command","pair_style gayberne command","pair_style gran/hooke command","pair_style lj/gromacs command","pair_style hbond/dreiding/lj command","pair_style hybrid command","pair_style kim command","pair_style lcbop command","pair_style line/lj command","pair_style list command","pair_style lj/cut command","pair_style lj96/cut command","pair_style lj/cubic command","pair_style lj/expand command","pair_style lj/long/coul/long command","pair_style lj/sf command","pair_style lj/smooth command","pair_style lj/smooth/linear command","pair_style lj/cut/soft command","pair_style lubricate command","pair_style lubricateU command","pair_style meam command","pair_style meam/spline","pair_style meam/sw/spline","pair_style mgpt command","pair_style mie/cut command","pair_modify command","pair_style morse command","pair_style nb3b/harmonic command","pair_style nm/cut command","pair_style none command","pair_style peri/pmb command","pair_style polymorphic command","pair_style quip command","pair_style reax command","pair_style reax/c command","pair_style resquared command","pair_style lj/sdk command","pair_style smd/hertz command","pair_style smd/tlsph command","pair_style smd/tri_surface command","pair_style smd/ulsph command","pair_style smtbq command","pair_style snap command","pair_style soft command","pair_style sph/heatconduction command","pair_style sph/idealgas command","pair_style sph/lj command","pair_style sph/rhosum command","pair_style sph/taitwater command","pair_style sph/taitwater/morris command","pair_style srp command","pair_style command","pair_style sw command","pair_style table command","pair_style tersoff command","pair_style tersoff/mod command","pair_style tersoff/zbl command","pair_style thole command","pair_style tri/lj command","pair_style vashishta command","pair_write command","pair_style yukawa command","pair_style yukawa/colloid command","pair_style zbl command","partition command","prd command","print command","processors command","python command","quit command","read_data command","read_dump command","read_restart command","region command","replicate command","rerun command","reset_timestep command","restart command","run command","run_style command","set command","shell command","special_bonds command","suffix command","tad command","temper command","thermo command","thermo_modify command","thermo_style command","timer command","timestep command","&lt;no title&gt;","uncompute command","undump command","unfix command","units command","variable command","velocity command","write_data command","write_dump command","write_restart command"],titleterms:{"break":212,"default":[37,39,40,55,57,58,59,61,62,71,87,88,102,103,105,107,118,122,123,140,145,153,154,158,164,165,168,170,184,186,187,188,190,191,192,193,195,196,197,199,200,201,203,207,208,209,212,213,215,216,217,218,222,225,228,229,234,236,237,238,239,240,242,247,250,252,253,256,270,271,275,276,279,280,281,282,283,285,288,290,291,293,294,308,310,315,316,317,318,321,323,325,327,331,343,346,348,349,351,352,354,355,357,359,360,361,363,366,369,371,387,408,409,413,415,423,424,440,441,455,456,457,460,461,463,465,467,468,469,472,474,476,477,478,479,480,485,487,488,489],"function":486,"long":[205,370,372,373,374,375,379,381,382,399,403,407,418,426],"new":8,"static":12,acceler:1,ackland:64,acknowledg:7,adapt:[195,196],addforc:197,addit:[12,13],addtorqu:198,adiabat:6,adjust_dt:298,adp:364,airebo:365,alloi:385,amber2lmp:13,amber:6,angl:[8,65],angle_coeff:22,angle_styl:[2,20,21,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38],angmom:66,append:199,arrai:6,aspher:[6,82,144,254,257,260,261,269],atc:[9,200],atom:[6,7,8,64,67,70,71,72,73,76,77,78,80,81,85,95,96,99,100,101,110,111,113,140,141,163,199,201,202,282,486],atom_modifi:39,atom_styl:40,attract:5,aug:0,aveforc:210,awpmd:[9,366],balanc:[41,211],barostat:6,basal:67,beck:367,berendsen:[280,311],between:6,binary2txt:13,bodi:[6,8,42,68,262,368],bond:[8,13,69,212,213,214,289],bond_coeff:44,bond_styl:[2,43,45,46,47,48,49,50,51,52,53,54,55,56],bop:369,born:[370,381],boundari:[7,57],box:[6,58,215],brownian:371,buck:[372,373,381],bug:3,build:[9,11,12],calcul:6,call:12,categori:2,centro:70,ch2lmp:13,chain:13,change_box:59,charmm:[6,20,171,374,407],chunk:[6,66,71,75,90,93,104,106,114,145,160,162,203],citat:7,class2:[21,43,172,334,375],clear:60,cluster:72,cmm:9,cna:73,code:6,coeffici:6,colloid:[325,377,452],colvar:[9,13,216],com:[74,75,146],comb3:378,comb:[285,378],come:5,comm_modifi:61,comm_styl:62,command:[2,6,8,12,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,476,477,478,479,480,482,483,484,485,486,487,488,489,490],common:3,comparison:1,compos:6,compress:9,comput:[2,6,8,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,486],compute_modifi:102,condit:7,conduct:[6,316],constant:6,constraint:7,contact:76,contact_radiu:120,coord:77,core:6,correl:[204,205],cosin:[23,24,25,26,27,28,174],cossq:336,coul:[370,372,373,374,375,379,380,381,392,399,403,407,418,426],coupl:6,creat:213,create_atom:165,create_bond:166,create_box:167,createatom:13,creation:7,csld:312,csvr:312,cubic:401,cuda:[9,14,109,112,143,152,197,210,224,227,231,252,259,295,296,311,313,324,370,372,374,375,385,391,392,399,400,402,405,416,442,444],custom:8,cut:[49,366,372,375,379,382,387,389,399,400,407,414,418],cvff:337,damag:[78,121],data2xmovi:13,data:6,databas:13,deby:[379,399],deform:[148,149,217],delete_atom:168,delete_bond:169,delta:24,deposit:218,descript:[20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,7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7,438,439,440,441,442,443,444,445,446,447,448,449,451,452,453],pair_writ:450,pairwis:8,parallel:11,paramet:6,pars:2,partial:152,particl:[6,7,42],partit:454,past:5,per:6,perform:[1,10],peri:420,period:25,phonon:[9,13,275],pimd:276,piston:327,planeforc:277,plastic:111,plastic_strain:124,plastic_strain_r:125,pmb:420,poem:[9,278],point:284,polariz:6,poli:[371,408,409],polym:13,polymorph:421,post:7,potenti:[2,6,8],pour:279,pppm:6,prd:455,pre:7,press:280,pressur:112,previou:12,print:[281,456],problem:[3,4],process:[6,7],processor:457,profil:153,properti:[6,113,114,115,282],pymol_aspher:13,python:[9,11,13,458],qbmsst:283,qeq:[284,285,286],qmmm:[9,287],qtb:[9,288],quadrat:183,quantiti:6,quartic:[35,54],quip:422,quit:459,ramp:154,rattl:296,rdf:116,read_data:460,read_dump:461,read_restart:462,reax:[9,13,286,289,290,423,424],reaxc:9,rebo:365,recent:291,reduc:117,refer:486,reflect:328,region:[8,117,155,156,329,463,486],relat:[20,21,22,23,24,25,26,27,28,29,30,31,32,33,35,36,37,38,40,41,43,44,45,46,47,48,49,50,51,53,54,55,56,57,59,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,83,84,85,86,87,89,91,92,93,94,95,96,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,182,183,184,185,186,187,188,189,190,191,192,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,225,227,228,229,230,231,232,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,288,289,290,291,293,294,295,297,298,299,300,301,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,342,343,344,345,346,347,348,349,351,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,420,421,422,423,424,425,426,427,428,429,430,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,465,466,467,468,469,470,472,473,474,475,476,477,478,479,480,482,483,484,486,487,488,489,490],relax:215,replic:464,replica:[6,7],report:3,requir:12,rerun:465,rescal:[313,314],reset:222,reset_timestep:466,resquar:425,restart2data:13,restart:[6,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,215,216,217,218,219,221,222,223,224,225,226,227,228,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,287,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,322,323,324,325,326,327,328,329,330,467],restrain:292,restrict:[14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,476,477,478,479,480,482,483,484,485,486,487,488,489,490],rho:126,rhosum:437,rigid:[6,83,98,242,293],ring:342,rotat:157,rule:2,run:[6,11,12,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,215,216,217,218,219,221,222,223,224,225,226,227,228,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,287,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,322,323,324,325,326,327,328,329,330,468],run_styl:469,scalabl:10,scalar:6,screen:12,script:[2,6,8,11],sdk:[36,426],self:307,serial:11,set:[6,470],setforc:295,setvel:302,shake:296,share:[11,12],shell:[6,471],shield:284,shift:[26,27,48,49,174],simpl:31,simul:6,size:6,slater:284,slice:119,sllod:[270,271],small:293,smd:[9,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,297,298,299,300,301,302,304,427,428,429,430],smooth:[405,406],smtbq:[9,431],sna:140,snad:140,snap:432,snapshot:6,snav:140,soft:[407,433],solver:2,sourc:7,spatial:[207,208],spc:6,speci:290,special:[7,415,486],special_bond:472,sph:[9,434,435,436,437,438,439],sphere:[84,85,158,208,242,255,258,267,272],spheric:6,spline:[411,412],spring:[305,306,307,318],squar:28,srd:[308,330],srp:440,standard:9,start:[12,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,215,216,217,218,219,221,222,223,224,225,226,227,228,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,287,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,322,323,324,325,326,327,328,329,330],state:310,stationari:246,stop:[195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,215,216,217,218,219,221,222,223,224,225,226,227,228,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,277,278,279,280,281,282,283,284,285,286,287,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,322,323,324,325,326,327,328,329,330],store:[309,310],strategi:1,streitz:379,stress:[141,142],structur:2,style:[1,2,6,8],submit:8,suffix:473,summari:6,swap:[201,214],syntax:[20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,275,276,277,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,443,444,445,446,447,448,449,450,451,452,453,454,455,456,457,458,459,460,461,462,463,464,465,466,467,468,469,470,471,472,473,474,475,476,477,478,479,480,482,483,484,485,486,487,488,489,490],system:6,tabl:[0,6,38,56,185,443,444],tad:474,taitwat:[438,439],talli:142,temp:[143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,311,312,313,314],temper:475,temperatur:6,tersoff:[444,445,446],test:11,tfmc:315,thermal:[6,316],thermo:[6,476],thermo_modifi:477,thermo_styl:478,thermodynam:[6,8],thermostat:6,thole:447,time:[6,209],timer:479,timestep:480,tip3p:6,tip4p:[6,379,399,403,407],tip:12,tlsph:428,tlsph_defgrad:127,tlsph_dt:128,tlsph_num_neigh:129,tlsph_shape:130,tlsph_strain:131,tlsph_strain_rat:132,tlsph_stress:133,tmd:319,tool:[12,13],torqu:160,transform:221,tri:[268,448],tri_surfac:429,triangle_mesh_vertic:134,triclin:6,tstat:383,ttm:320,tune:321,type:7,ulsph:430,ulsph_num_neigh:135,ulsph_strain:136,ulsph_strain_r:137,ulsph_stress:138,umbrella:344,uncomput:482,undump:483,unfix:484,unit:485,user:[9,12,14,16,18],vacf:161,valu:[6,486],variabl:[6,8,486],variou:1,vashishta:449,vcm:162,vector:[6,322,486],veloc:487,version:[0,5,12],via:12,vim:13,viscos:[6,323],viscou:[243,324],visual:6,vol:139,voronoi:[9,163],vtk:294,wall:[6,325,326,327,328,329,330],wall_surfac:304,warn:3,water:6,weight:206,what:[7,12],wolf:[370,379],wrapper:11,write:6,write_data:488,write_dump:489,write_restart:490,xmgrace:13,xmovi:13,xrd:164,xtc:9,yukawa:[451,452],zbl:[446,453]}})
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